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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 5.33
Van der Waals volume 729.22
Polar Surface Area 148.82
Van der Waals Surface Area 1196.81
Refractivity 200.44

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ELEMENTAL PROPERTIESExact Mass 730.466
Isotope Formula C42H66O10
Dot Disconnected Formula C42H66O10
Dot Disconnected Isotope Formula C42H66O10
Composition C (69.01%), H (9.1%), O (21.89%)
Isotope Composition C (69.01%), H (9.1%), O (21.89%)
Donor Sites 3
Donor Count 3
Acceptor Sites 10
Acceptor Count 7


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TOPOLOGICAL PROPERTIESAtom Count118
Aliphatic Atom Count 52
Aliphatic Bond Count 55
Aromatic Bond Count 0
Asymmetric Atom Count 12
Bond Count 121
Chain Atom Count 34
Chain Bond Count 35
Chiral Center Count 12
Ring Atom Count 18
Ring Bond Count 20
Rotatable Bond Count 15
Stereo Double Bond Count 1
Aliphatic Ring Count 4
Aromatic Ring Count 0
Carbo Ring Count 3
Carboaliphatic Ring Count 3
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 3
Fused Aromatic Ring Count 0
Fused Ring Count 3
Hetero Ring Count 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 3
Ring Count 4
Smallest Ring Size 5
Smallest Ring System Size 1

 






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