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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 2.98
Van der Waals volume 600.8
Polar Surface Area 138.07
Van der Waals Surface Area 983.78
Refractivity 159.5

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ELEMENTAL PROPERTIESExact Mass 620.392
Isotope Formula C35H56O9
Dot Disconnected Formula C35H56O9
Dot Disconnected Isotope Formula C35H56O9
Composition C (67.71%), H (9.09%), O (23.19%)
Isotope Composition C (67.71%), H (9.09%), O (23.19%)
Donor Sites 5
Donor Count 5
Acceptor Sites 9
Acceptor Count 9


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TOPOLOGICAL PROPERTIESAtom Count100
Aliphatic Atom Count 44
Aliphatic Bond Count 51
Aromatic Bond Count 0
Asymmetric Atom Count 17
Bond Count 107
Chain Atom Count 14
Chain Bond Count 15
Chiral Center Count 17
Ring Atom Count 30
Ring Bond Count 36
Rotatable Bond Count 3
Stereo Double Bond Count 0
Aliphatic Ring Count 8
Aromatic Ring Count 0
Carbo Ring Count 5
Carboaliphatic Ring Count 5
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 7
Fused Aromatic Ring Count 0
Fused Ring Count 7
Hetero Ring Count 3
Heteroaliphatic Ring Count 3
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 7
Ring Count 8
Smallest Ring Size 3
Smallest Ring System Size 1

 






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