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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 2.16
Van der Waals volume 312.55
Polar Surface Area 99.38
Van der Waals Surface Area 498.32
Refractivity 92.71

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ELEMENTAL PROPERTIESExact Mass 346.142
Isotope Formula C19H22O6
Dot Disconnected Formula C19H22O6
Dot Disconnected Isotope Formula C19H22O6
Composition C (65.88%), H (6.4%), O (27.71%)
Isotope Composition C (65.88%), H (6.4%), O (27.71%)
Donor Sites 4
Donor Count 4
Acceptor Sites 6
Acceptor Count 6


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TOPOLOGICAL PROPERTIESAtom Count47
Aliphatic Atom Count 13
Aliphatic Bond Count 15
Aromatic Bond Count 12
Asymmetric Atom Count 3
Bond Count 49
Chain Atom Count 8
Chain Bond Count 10
Chiral Center Count 3
Ring Atom Count 17
Ring Bond Count 17
Rotatable Bond Count 5
Stereo Double Bond Count 0
Aliphatic Ring Count 1
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 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 1
Ring Count 3
Smallest Ring Size 5
Smallest Ring System Size 1

 






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