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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 4.46
Van der Waals volume 327.64
Polar Surface Area 49.69
Van der Waals Surface Area 523.08
Refractivity 99.14

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ELEMENTAL PROPERTIESExact Mass 326.188
Isotope Formula C21H26O3
Dot Disconnected Formula C21H26O3
Dot Disconnected Isotope Formula C21H26O3
Composition C (77.27%), H (8.03%), O (14.7%)
Isotope Composition C (77.27%), H (8.03%), O (14.7%)
Donor Sites 2
Donor Count 2
Acceptor Sites 3
Acceptor Count 3


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TOPOLOGICAL PROPERTIESAtom Count50
Aliphatic Atom Count 12
Aliphatic Bond Count 13
Aromatic Bond Count 12
Asymmetric Atom Count 2
Bond Count 51
Chain Atom Count 12
Chain Bond Count 13
Chiral Center Count 2
Ring Atom Count 12
Ring Bond Count 12
Rotatable Bond Count 9
Stereo Double Bond Count 1
Aliphatic Ring Count 0
Aromatic Ring Count 2
Carbo Ring Count 2
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 2
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 0
Fused Ring Count 0
Hetero Ring Count 0
Heteroaliphatic Ring Count 0
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 1
Ring Count 2
Smallest Ring Size 6
Smallest Ring System Size 1

 






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