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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP -1.24
Van der Waals volume 357.8
Polar Surface Area 144.52
Van der Waals Surface Area 547.52
Refractivity 95.78

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ELEMENTAL PROPERTIESExact Mass 396.178
Isotope Formula C20H28O8
Dot Disconnected Formula C20H28O8
Dot Disconnected Isotope Formula C20H28O8
Composition C (60.59%), H (7.12%), O (32.29%)
Isotope Composition C (60.59%), H (7.12%), O (32.29%)
Donor Sites 5
Donor Count 5
Acceptor Sites 9
Acceptor Count 7


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TOPOLOGICAL PROPERTIESAtom Count56
Aliphatic Atom Count 28
Aliphatic Bond Count 31
Aromatic Bond Count 0
Asymmetric Atom Count 11
Bond Count 59
Chain Atom Count 11
Chain Bond Count 11
Chiral Center Count 11
Ring Atom Count 17
Ring Bond Count 20
Rotatable Bond Count 0
Stereo Double Bond Count 0
Aliphatic Ring Count 4
Aromatic Ring Count 0
Carbo Ring Count 3
Carboaliphatic Ring Count 3
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 4
Fused Aromatic Ring Count 0
Fused Ring Count 4
Hetero Ring Count 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 4
Ring Count 4
Smallest Ring Size 6
Smallest Ring System Size 4

 






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