NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP -0.91
Van der Waals volume 511.96
Polar Surface Area 189.28
Van der Waals Surface Area 804.05
Refractivity 135.19

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ELEMENTAL PROPERTIESExact Mass 568.252
Isotope Formula C28H40O12
Dot Disconnected Formula C28H40O12
Dot Disconnected Isotope Formula C28H40O12
Composition C (59.14%), H (7.09%), O (33.77%)
Isotope Composition C (59.14%), H (7.09%), O (33.77%)
Donor Sites 5
Donor Count 5
Acceptor Sites 12
Acceptor Count 9


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TOPOLOGICAL PROPERTIESAtom Count80
Aliphatic Atom Count 40
Aliphatic Bond Count 44
Aromatic Bond Count 0
Asymmetric Atom Count 13
Bond Count 84
Chain Atom Count 21
Chain Bond Count 21
Chiral Center Count 13
Ring Atom Count 19
Ring Bond Count 23
Rotatable Bond Count 6
Stereo Double Bond Count 1
Aliphatic Ring Count 5
Aromatic Ring Count 0
Carbo Ring Count 3
Carboaliphatic Ring Count 3
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 5
Smallest Ring Size 5
Smallest Ring System Size 5

 






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