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

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP -0.46
Van der Waals volume 501.39
Polar Surface Area 245.29
Van der Waals Surface Area 768.77
Refractivity 136.28

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ELEMENTAL PROPERTIESExact Mass 596.174
Isotope Formula C27H32O15
Dot Disconnected Formula C27H32O15
Dot Disconnected Isotope Formula C27H32O15
Composition C (54.36%), H (5.41%), O (40.23%)
Isotope Composition C (54.36%), H (5.41%), O (40.23%)
Donor Sites 9
Donor Count 9
Acceptor Sites 16
Acceptor Count 15


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TOPOLOGICAL PROPERTIESAtom Count74
Aliphatic Atom Count 30
Aliphatic Bond Count 34
Aromatic Bond Count 12
Asymmetric Atom Count 11
Bond Count 78
Chain Atom Count 14
Chain Bond Count 17
Chiral Center Count 11
Ring Atom Count 28
Ring Bond Count 29
Rotatable Bond Count 6
Stereo Double Bond Count 0
Aliphatic Ring Count 3
Aromatic Ring Count 2
Carbo Ring Count 2
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 2
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 0
Fused Ring Count 2
Hetero Ring Count 3
Heteroaliphatic Ring Count 3
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 2
Ring Count 5
Smallest Ring Size 6
Smallest Ring System Size 1

 






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