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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP -4.21
Van der Waals volume 378.77
Polar Surface Area 197.37
Van der Waals Surface Area 565.34
Refractivity 99.2

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ELEMENTAL PROPERTIESExact Mass 444.163
Isotope Formula C20H28O11
Dot Disconnected Formula C20H28O11
Dot Disconnected Isotope Formula C20H28O11
Composition C (54.05%), H (6.35%), O (39.6%)
Isotope Composition C (54.05%), H (6.35%), O (39.6%)
Donor Sites 8
Donor Count 8
Acceptor Sites 11
Acceptor Count 10


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TOPOLOGICAL PROPERTIESAtom Count59
Aliphatic Atom Count 31
Aliphatic Bond Count 35
Aromatic Bond Count 0
Asymmetric Atom Count 12
Bond Count 63
Chain Atom Count 12
Chain Bond Count 12
Chiral Center Count 12
Ring Atom Count 19
Ring Bond Count 23
Rotatable Bond Count 1
Stereo Double Bond Count 0
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.