NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
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CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP -0.13
Van der Waals volume 384.75
Polar Surface Area 243.9
Van der Waals Surface Area 558.51
Refractivity 111.12

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ELEMENTAL PROPERTIESExact Mass 494.07
Isotope Formula C21H18O14
Dot Disconnected Formula C21H18O14
Dot Disconnected Isotope Formula C21H18O14
Composition C (51.02%), H (3.67%), O (45.31%)
Isotope Composition C (51.02%), H (3.67%), O (45.31%)
Donor Sites 9
Donor Count 9
Acceptor Sites 16
Acceptor Count 14


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TOPOLOGICAL PROPERTIESAtom Count53
Aliphatic Atom Count 19
Aliphatic Bond Count 21
Aromatic Bond Count 17
Asymmetric Atom Count 5
Bond Count 56
Chain Atom Count 13
Chain Bond Count 15
Chiral Center Count 5
Ring Atom Count 22
Ring Bond Count 23
Rotatable Bond Count 4
Stereo Double Bond Count 0
Aliphatic Ring Count 1
Aromatic Ring Count 3
Carbo Ring Count 2
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 2
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 2
Fused Ring Count 2
Hetero Ring Count 2
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 1
Largest Ring Size 6
Largest Ring System Size 2
Ring Count 4
Smallest Ring Size 6
Smallest Ring System Size 1

 






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