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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 4.5
Van der Waals volume 332.35
Polar Surface Area 55.76
Van der Waals Surface Area 555.34
Refractivity 96.19

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ELEMENTAL PROPERTIESExact Mass 344.199
Isotope Formula C21H28O4
Dot Disconnected Formula C21H28O4
Dot Disconnected Isotope Formula C21H28O4
Composition C (73.23%), H (8.19%), O (18.58%)
Isotope Composition C (73.23%), H (8.19%), O (18.58%)
Donor Sites 1
Donor Count 1
Acceptor Sites 5
Acceptor Count 4


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TOPOLOGICAL PROPERTIESAtom Count53
Aliphatic Atom Count 19
Aliphatic Bond Count 22
Aromatic Bond Count 6
Asymmetric Atom Count 3
Bond Count 56
Chain Atom Count 9
Chain Bond Count 9
Chiral Center Count 3
Ring Atom Count 16
Ring Bond Count 19
Rotatable Bond Count 2
Stereo Double Bond Count 0
Aliphatic Ring Count 3
Aromatic Ring Count 1
Carbo Ring Count 3
Carboaliphatic Ring Count 2
Carboaromatic Ring Count 1
Fused Aliphatic Ring Count 2
Fused Aromatic Ring Count 0
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 5
Smallest Ring System Size 4

 






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