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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 0.82
Van der Waals volume 536.89
Polar Surface Area 245.29
Van der Waals Surface Area 828.63
Refractivity 148.4

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ELEMENTAL PROPERTIESExact Mass 624.205
Isotope Formula C29H36O15
Dot Disconnected Formula C29H36O15
Dot Disconnected Isotope Formula C29H36O15
Composition C (55.77%), H (5.81%), O (38.42%)
Isotope Composition C (55.77%), H (5.81%), O (38.42%)
Donor Sites 9
Donor Count 9
Acceptor Sites 15
Acceptor Count 14


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TOPOLOGICAL PROPERTIESAtom Count80
Aliphatic Atom Count 32
Aliphatic Bond Count 35
Aromatic Bond Count 12
Asymmetric Atom Count 10
Bond Count 83
Chain Atom Count 20
Chain Bond Count 23
Chiral Center Count 10
Ring Atom Count 24
Ring Bond Count 24
Rotatable Bond Count 11
Stereo Double Bond Count 1
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 0
Hetero Ring Count 2
Heteroaliphatic Ring Count 2
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 1
Ring Count 4
Smallest Ring Size 6
Smallest Ring System Size 1

 






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