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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP -6.99
Van der Waals volume 1533.97
Polar Surface Area 670.5
Van der Waals Surface Area 2388.43
Refractivity 70.65

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ELEMENTAL PROPERTIESExact Mass 1722.77
Isotope Formula C77H126O42
Dot Disconnected Formula C77H126O42
Dot Disconnected Isotope Formula C77H126O42
Composition C (53.65%), H (7.37%), O (38.98%)
Isotope Composition C (53.65%), H (7.37%), O (38.98%)
Donor Sites 25
Donor Count 25
Acceptor Sites 42
Acceptor Count 41


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TOPOLOGICAL PROPERTIESAtom Count245
Aliphatic Atom Count 119
Aliphatic Bond Count 131
Aromatic Bond Count 0
Asymmetric Atom Count 49
Bond Count 257
Chain Atom Count 49
Chain Bond Count 57
Chiral Center Count 49
Ring Atom Count 70
Ring Bond Count 74
Rotatable Bond Count 23
Stereo Double Bond Count 0
Aliphatic Ring Count 13
Aromatic Ring Count 0
Carbo Ring Count 5
Carboaliphatic Ring Count 5
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 5
Fused Aromatic Ring Count 0
Fused Ring Count 5
Hetero Ring Count 8
Heteroaliphatic Ring Count 8
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 5
Ring Count 13
Smallest Ring Size 6
Smallest Ring System Size 1

 






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