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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 1.48
Van der Waals volume 335.81
Polar Surface Area 103.68
Van der Waals Surface Area 530.23
Refractivity 99.42

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ELEMENTAL PROPERTIESExact Mass 400.116
Isotope Formula C21H20O8
Dot Disconnected Formula C21H20O8
Dot Disconnected Isotope Formula C21H20O8
Composition C (63%), H (5.03%), O (31.97%)
Isotope Composition C (63%), H (5.03%), O (31.97%)
Donor Sites 2
Donor Count 2
Acceptor Sites 8
Acceptor Count 7


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TOPOLOGICAL PROPERTIESAtom Count49
Aliphatic Atom Count 17
Aliphatic Bond Count 21
Aromatic Bond Count 12
Asymmetric Atom Count 4
Bond Count 53
Chain Atom Count 7
Chain Bond Count 8
Chiral Center Count 4
Ring Atom Count 22
Ring Bond Count 25
Rotatable Bond Count 3
Stereo Double Bond Count 0
Aliphatic Ring Count 3
Aromatic Ring Count 2
Carbo Ring Count 3
Carboaliphatic Ring Count 1
Carboaromatic Ring Count 2
Fused Aliphatic Ring Count 2
Fused Aromatic Ring Count 0
Fused Ring Count 4
Hetero Ring Count 2
Heteroaliphatic Ring Count 2
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 4
Ring Count 5
Smallest Ring Size 5
Smallest Ring System Size 1

 






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