NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
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CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 6.55
Van der Waals volume 674.17
Polar Surface Area 148.44
Van der Waals Surface Area 1094.19
Refractivity 199.31

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ELEMENTAL PROPERTIESExact Mass 742.299
Isotope Formula C42H46O12
Dot Disconnected Formula C42H46O12
Dot Disconnected Isotope Formula C42H46O12
Composition C (67.91%), H (6.24%), O (25.85%)
Isotope Composition C (67.91%), H (6.24%), O (25.85%)
Donor Sites 2
Donor Count 2
Acceptor Sites 12
Acceptor Count 10


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TOPOLOGICAL PROPERTIESAtom Count100
Aliphatic Atom Count 30
Aliphatic Bond Count 35
Aromatic Bond Count 24
Asymmetric Atom Count 4
Bond Count 105
Chain Atom Count 20
Chain Bond Count 25
Chiral Center Count 4
Ring Atom Count 34
Ring Bond Count 34
Rotatable Bond Count 15
Stereo Double Bond Count 0
Aliphatic Ring Count 2
Aromatic Ring Count 4
Carbo Ring Count 4
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 4
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 0
Fused Ring Count 0
Hetero Ring Count 2
Heteroaliphatic Ring Count 2
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 1
Ring Count 6
Smallest Ring Size 5
Smallest Ring System Size 1

 






Copyright © 2012. Subhash M. Agagrwal. All Rights Reserved.