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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 6.43
Van der Waals volume 439.04
Polar Surface Area 83.06
Van der Waals Surface Area 711.02
Refractivity 136.71

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ELEMENTAL PROPERTIESExact Mass 462.241
Isotope Formula C29H34O5
Dot Disconnected Formula C29H34O5
Dot Disconnected Isotope Formula C29H34O5
Composition C (75.3%), H (7.41%), O (17.29%)
Isotope Composition C (75.3%), H (7.41%), O (17.29%)
Donor Sites 3
Donor Count 3
Acceptor Sites 4
Acceptor Count 4


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TOPOLOGICAL PROPERTIESAtom Count68
Aliphatic Atom Count 19
Aliphatic Bond Count 21
Aromatic Bond Count 16
Asymmetric Atom Count 1
Bond Count 71
Chain Atom Count 16
Chain Bond Count 17
Chiral Center Count 1
Ring Atom Count 18
Ring Bond Count 20
Rotatable Bond Count 7
Stereo Double Bond Count 1
Aliphatic Ring Count 1
Aromatic Ring Count 3
Carbo Ring Count 2
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 2
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 2
Fused Ring Count 4
Hetero Ring Count 2
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 1
Largest Ring Size 6
Largest Ring System Size 2
Ring Count 4
Smallest Ring Size 5
Smallest Ring System Size 2

 






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