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

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 5.13
Van der Waals volume 530.02
Polar Surface Area 102.43
Van der Waals Surface Area 864.9
Refractivity 147.6

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ELEMENTAL PROPERTIESExact Mass 554.324
Isotope Formula C33H46O7
Dot Disconnected Formula C33H46O7
Dot Disconnected Isotope Formula C33H46O7
Composition C (71.45%), H (8.36%), O (20.19%)
Isotope Composition C (71.45%), H (8.36%), O (20.19%)
Donor Sites 1
Donor Count 1
Acceptor Sites 9
Acceptor Count 6


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TOPOLOGICAL PROPERTIESAtom Count86
Aliphatic Atom Count 40
Aliphatic Bond Count 46
Aromatic Bond Count 0
Asymmetric Atom Count 12
Bond Count 92
Chain Atom Count 13
Chain Bond Count 15
Chiral Center Count 12
Ring Atom Count 27
Ring Bond Count 31
Rotatable Bond Count 5
Stereo Double Bond Count 0
Aliphatic Ring Count 7
Aromatic Ring Count 0
Carbo Ring Count 5
Carboaliphatic Ring Count 5
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 5
Fused Aromatic Ring Count 0
Fused Ring Count 5
Hetero Ring Count 2
Heteroaliphatic Ring Count 2
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 5
Ring Count 7
Smallest Ring Size 3
Smallest Ring System Size 1

 






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