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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 3.41
Van der Waals volume 319.69
Polar Surface Area 75.99
Van der Waals Surface Area 509.87
Refractivity 99.77

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ELEMENTAL PROPERTIESExact Mass 354.147
Isotope Formula C21H22O5
Dot Disconnected Formula C21H22O5
Dot Disconnected Isotope Formula C21H22O5
Composition C (71.17%), H (6.26%), O (22.57%)
Isotope Composition C (71.17%), H (6.26%), O (22.57%)
Donor Sites 2
Donor Count 2
Acceptor Sites 6
Acceptor Count 5


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TOPOLOGICAL PROPERTIESAtom Count48
Aliphatic Atom Count 16
Aliphatic Bond Count 18
Aromatic Bond Count 11
Asymmetric Atom Count 1
Bond Count 51
Chain Atom Count 8
Chain Bond Count 8
Chiral Center Count 1
Ring Atom Count 18
Ring Bond Count 21
Rotatable Bond Count 1
Stereo Double Bond Count 0
Aliphatic Ring Count 2
Aromatic Ring Count 2
Carbo Ring Count 3
Carboaliphatic Ring Count 1
Carboaromatic Ring Count 2
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 2
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.