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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 2.81
Van der Waals volume 418.06
Polar Surface Area 82.06
Van der Waals Surface Area 645.62
Refractivity 121.13

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ELEMENTAL PROPERTIESExact Mass 454.236
Isotope Formula C27H34O6
Dot Disconnected Formula C27H34O6
Dot Disconnected Isotope Formula C27H34O6
Composition C (71.34%), H (7.54%), O (21.12%)
Isotope Composition C (71.34%), H (7.54%), O (21.12%)
Donor Sites 1
Donor Count 1
Acceptor Sites 7
Acceptor Count 5


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TOPOLOGICAL PROPERTIESAtom Count67
Aliphatic Atom Count 33
Aliphatic Bond Count 39
Aromatic Bond Count 0
Asymmetric Atom Count 13
Bond Count 73
Chain Atom Count 7
Chain Bond Count 8
Chiral Center Count 13
Ring Atom Count 26
Ring Bond Count 31
Rotatable Bond Count 1
Stereo Double Bond Count 0
Aliphatic Ring Count 7
Aromatic Ring Count 0
Carbo Ring Count 4
Carboaliphatic Ring Count 4
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 6
Fused Aromatic Ring Count 0
Fused Ring Count 6
Hetero Ring Count 3
Heteroaliphatic Ring Count 3
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 6
Ring Count 7
Smallest Ring Size 5
Smallest Ring System Size 1

 






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