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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 3.1
Van der Waals volume 541.75
Polar Surface Area 174.08
Van der Waals Surface Area 870.07
Refractivity 150.09

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ELEMENTAL PROPERTIESExact Mass 626.2
Isotope Formula C32H34O13
Dot Disconnected Formula C32H34O13
Dot Disconnected Isotope Formula C32H34O13
Composition C (61.34%), H (5.47%), O (33.19%)
Isotope Composition C (61.34%), H (5.47%), O (33.19%)
Donor Sites 1
Donor Count 1
Acceptor Sites 10
Acceptor Count 6


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TOPOLOGICAL PROPERTIESAtom Count79
Aliphatic Atom Count 30
Aliphatic Bond Count 35
Aromatic Bond Count 15
Asymmetric Atom Count 7
Bond Count 84
Chain Atom Count 18
Chain Bond Count 21
Chiral Center Count 7
Ring Atom Count 27
Ring Bond Count 29
Rotatable Bond Count 12
Stereo Double Bond Count 0
Aliphatic Ring Count 3
Aromatic Ring Count 3
Carbo Ring Count 2
Carboaliphatic Ring Count 2
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 3
Fused Aromatic Ring Count 0
Fused Ring Count 3
Hetero Ring Count 4
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 3
Largest Ring Size 6
Largest Ring System Size 3
Ring Count 6
Smallest Ring Size 5
Smallest Ring System Size 1

 






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