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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 4.22
Van der Waals volume 341.55
Polar Surface Area 75.99
Van der Waals Surface Area 555.73
Refractivity 97.46

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ELEMENTAL PROPERTIESExact Mass 360.194
Isotope Formula C21H28O5
Dot Disconnected Formula C21H28O5
Dot Disconnected Isotope Formula C21H28O5
Composition C (69.98%), H (7.83%), O (22.19%)
Isotope Composition C (69.98%), H (7.83%), O (22.19%)
Donor Sites 2
Donor Count 2
Acceptor Sites 5
Acceptor Count 4


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TOPOLOGICAL PROPERTIESAtom Count54
Aliphatic Atom Count 20
Aliphatic Bond Count 23
Aromatic Bond Count 6
Asymmetric Atom Count 4
Bond Count 57
Chain Atom Count 10
Chain Bond Count 10
Chiral Center Count 4
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 3
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.