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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 1.1
Van der Waals volume 251.59
Polar Surface Area 71.59
Van der Waals Surface Area 403.75
Refractivity 68.67

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ELEMENTAL PROPERTIESExact Mass 280.131
Isotope Formula C15H20O5
Dot Disconnected Formula C15H20O5
Dot Disconnected Isotope Formula C15H20O5
Composition C (64.27%), H (7.19%), O (28.54%)
Isotope Composition C (64.27%), H (7.19%), O (28.54%)
Donor Sites 1
Donor Count 1
Acceptor Sites 5
Acceptor Count 4


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TOPOLOGICAL PROPERTIESAtom Count40
Aliphatic Atom Count 20
Aliphatic Bond Count 23
Aromatic Bond Count 0
Asymmetric Atom Count 7
Bond Count 43
Chain Atom Count 5
Chain Bond Count 5
Chiral Center Count 7
Ring Atom Count 15
Ring Bond Count 18
Rotatable Bond Count 0
Stereo Double Bond Count 0
Aliphatic Ring Count 4
Aromatic Ring Count 0
Carbo Ring Count 1
Carboaliphatic Ring Count 1
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 4
Fused Aromatic Ring Count 0
Fused Ring Count 4
Hetero Ring Count 3
Heteroaliphatic Ring Count 3
Heteroaromatic Ring Count 0
Largest Ring Size 10
Largest Ring System Size 4
Ring Count 4
Smallest Ring Size 3
Smallest Ring System Size 4

 






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