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

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 3.06
Van der Waals volume 365.49
Polar Surface Area 92.68
Van der Waals Surface Area 598.18
Refractivity 105.88

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ELEMENTAL PROPERTIESExact Mass 416.147
Isotope Formula C22H24O8
Dot Disconnected Formula C22H24O8
Dot Disconnected Isotope Formula C22H24O8
Composition C (63.45%), H (5.81%), O (30.74%)
Isotope Composition C (63.45%), H (5.81%), O (30.74%)
Donor Sites 1
Donor Count 1
Acceptor Sites 8
Acceptor Count 7


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TOPOLOGICAL PROPERTIESAtom Count54
Aliphatic Atom Count 18
Aliphatic Bond Count 21
Aromatic Bond Count 12
Asymmetric Atom Count 2
Bond Count 57
Chain Atom Count 10
Chain Bond Count 12
Chiral Center Count 2
Ring Atom Count 20
Ring Bond Count 21
Rotatable Bond Count 7
Stereo Double Bond Count 0
Aliphatic Ring Count 2
Aromatic Ring Count 2
Carbo Ring Count 2
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 2
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 0
Fused Ring Count 2
Hetero Ring Count 2
Heteroaliphatic Ring Count 2
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 2
Ring Count 4
Smallest Ring Size 5
Smallest Ring System Size 1

 






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