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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 2.97
Van der Waals volume 320.03
Polar Surface Area 63.22
Van der Waals Surface Area 512.66
Refractivity 96.03

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ELEMENTAL PROPERTIESExact Mass 368.126
Isotope Formula C21H20O6
Dot Disconnected Formula C21H20O6
Dot Disconnected Isotope Formula C21H20O6
Composition C (68.47%), H (5.47%), O (26.06%)
Isotope Composition C (68.47%), H (5.47%), O (26.06%)
Donor Sites 0
Donor Count 0
Acceptor Sites 6
Acceptor Count 5


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TOPOLOGICAL PROPERTIESAtom Count47
Aliphatic Atom Count 15
Aliphatic Bond Count 19
Aromatic Bond Count 12
Asymmetric Atom Count 3
Bond Count 51
Chain Atom Count 5
Chain Bond Count 6
Chiral Center Count 3
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.