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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 0.28
Van der Waals volume 435.77
Polar Surface Area 139.59
Van der Waals Surface Area 689.49
Refractivity 117.21

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ELEMENTAL PROPERTIESExact Mass 478.22
Isotope Formula C25H34O9
Dot Disconnected Formula C25H34O9
Dot Disconnected Isotope Formula C25H34O9
Composition C (62.75%), H (7.16%), O (30.09%)
Isotope Composition C (62.75%), H (7.16%), O (30.09%)
Donor Sites 3
Donor Count 3
Acceptor Sites 10
Acceptor Count 7


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TOPOLOGICAL PROPERTIESAtom Count68
Aliphatic Atom Count 34
Aliphatic Bond Count 38
Aromatic Bond Count 0
Asymmetric Atom Count 11
Bond Count 72
Chain Atom Count 15
Chain Bond Count 15
Chiral Center Count 11
Ring Atom Count 19
Ring Bond Count 23
Rotatable Bond Count 4
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.