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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 4.43
Van der Waals volume 575.62
Polar Surface Area 100.52
Van der Waals Surface Area 944.03
Refractivity 156.5

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ELEMENTAL PROPERTIESExact Mass 588.366
Isotope Formula C34H52O8
Dot Disconnected Formula C34H52O8
Dot Disconnected Isotope Formula C34H52O8
Composition C (69.36%), H (8.9%), O (21.74%)
Isotope Composition C (69.36%), H (8.9%), O (21.74%)
Donor Sites 1
Donor Count 1
Acceptor Sites 8
Acceptor Count 6


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TOPOLOGICAL PROPERTIESAtom Count94
Aliphatic Atom Count 42
Aliphatic Bond Count 47
Aromatic Bond Count 0
Asymmetric Atom Count 13
Bond Count 99
Chain Atom Count 14
Chain Bond Count 16
Chiral Center Count 13
Ring Atom Count 28
Ring Bond Count 31
Rotatable Bond Count 7
Stereo Double Bond Count 0
Aliphatic Ring Count 6
Aromatic Ring Count 0
Carbo Ring Count 4
Carboaliphatic Ring Count 4
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 4
Fused Aromatic Ring Count 0
Fused Ring Count 4
Hetero Ring Count 2
Heteroaliphatic Ring Count 2
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 4
Ring Count 6
Smallest Ring Size 5
Smallest Ring System Size 1

 






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