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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 4.39
Van der Waals volume 604.47
Polar Surface Area 110.14
Van der Waals Surface Area 956.14
Refractivity 170.73

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ELEMENTAL PROPERTIESExact Mass 646.351
Isotope Formula C39H50O8
Dot Disconnected Formula C39H50O8
Dot Disconnected Isotope Formula C39H50O8
Composition C (72.42%), H (7.79%), O (19.79%)
Isotope Composition C (72.42%), H (7.79%), O (19.79%)
Donor Sites 3
Donor Count 3
Acceptor Sites 8
Acceptor Count 8


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TOPOLOGICAL PROPERTIESAtom Count97
Aliphatic Atom Count 41
Aliphatic Bond Count 50
Aromatic Bond Count 6
Asymmetric Atom Count 17
Bond Count 106
Chain Atom Count 13
Chain Bond Count 14
Chiral Center Count 17
Ring Atom Count 34
Ring Bond Count 42
Rotatable Bond Count 5
Stereo Double Bond Count 0
Aliphatic Ring Count 9
Aromatic Ring Count 1
Carbo Ring Count 6
Carboaliphatic Ring Count 5
Carboaromatic Ring Count 1
Fused Aliphatic Ring Count 9
Fused Aromatic Ring Count 0
Fused Ring Count 9
Hetero Ring Count 4
Heteroaliphatic Ring Count 4
Heteroaromatic Ring Count 0
Largest Ring Size 14
Largest Ring System Size 9
Ring Count 10
Smallest Ring Size 3
Smallest Ring System Size 1

 






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