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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 4.73
Van der Waals volume 315.46
Polar Surface Area 89.13
Van der Waals Surface Area 485.31
Refractivity 100.33

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ELEMENTAL PROPERTIESExact Mass 366.11
Isotope Formula C21H18O6
Dot Disconnected Formula C21H18O6
Dot Disconnected Isotope Formula C21H18O6
Composition C (68.85%), H (4.95%), O (26.2%)
Isotope Composition C (68.85%), H (4.95%), O (26.2%)
Donor Sites 2
Donor Count 2
Acceptor Sites 5
Acceptor Count 4


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TOPOLOGICAL PROPERTIESAtom Count45
Aliphatic Atom Count 10
Aliphatic Bond Count 10
Aromatic Bond Count 20
Asymmetric Atom Count 0
Bond Count 48
Chain Atom Count 10
Chain Bond Count 10
Chiral Center Count 0
Ring Atom Count 17
Ring Bond Count 20
Rotatable Bond Count 3
Stereo Double Bond Count 0
Aliphatic Ring Count 0
Aromatic Ring Count 4
Carbo Ring Count 2
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 2
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 4
Fused Ring Count 4
Hetero Ring Count 2
Heteroaliphatic Ring Count 0
Heteroaromatic Ring Count 2
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.