NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
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CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP -2.23
Van der Waals volume 591.68
Polar Surface Area 245.04
Van der Waals Surface Area 910.35
Refractivity 157.22

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ELEMENTAL PROPERTIESExact Mass 682.247
Isotope Formula C32H42O16
Dot Disconnected Formula C32H42O16
Dot Disconnected Isotope Formula C32H42O16
Composition C (56.3%), H (6.2%), O (37.5%)
Isotope Composition C (56.3%), H (6.2%), O (37.5%)
Donor Sites 6
Donor Count 6
Acceptor Sites 17
Acceptor Count 13


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TOPOLOGICAL PROPERTIESAtom Count90
Aliphatic Atom Count 48
Aliphatic Bond Count 53
Aromatic Bond Count 0
Asymmetric Atom Count 15
Bond Count 95
Chain Atom Count 23
Chain Bond Count 24
Chiral Center Count 15
Ring Atom Count 25
Ring Bond Count 29
Rotatable Bond Count 8
Stereo Double Bond Count 0
Aliphatic Ring Count 6
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 3
Heteroaliphatic Ring Count 3
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 5
Ring Count 6
Smallest Ring Size 5
Smallest Ring System Size 1

 






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