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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP -1.32
Van der Waals volume 608.53
Polar Surface Area 245.04
Van der Waals Surface Area 937.43
Refractivity 162.22

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ELEMENTAL PROPERTIESExact Mass 696.263
Isotope Formula C33H44O16
Dot Disconnected Formula C33H44O16
Dot Disconnected Isotope Formula C33H44O16
Composition C (56.89%), H (6.37%), O (36.74%)
Isotope Composition C (56.89%), H (6.37%), O (36.74%)
Donor Sites 6
Donor Count 6
Acceptor Sites 17
Acceptor Count 13


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TOPOLOGICAL PROPERTIESAtom Count93
Aliphatic Atom Count 49
Aliphatic Bond Count 54
Aromatic Bond Count 0
Asymmetric Atom Count 16
Bond Count 98
Chain Atom Count 24
Chain Bond Count 25
Chiral Center Count 16
Ring Atom Count 25
Ring Bond Count 29
Rotatable Bond Count 9
Stereo Double Bond Count 1
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.