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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 3.04
Van der Waals volume 529.26
Polar Surface Area 114.68
Van der Waals Surface Area 859.45
Refractivity 144.01

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ELEMENTAL PROPERTIESExact Mass 548.335
Isotope Formula C31H48O8
Dot Disconnected Formula C31H48O8
Dot Disconnected Isotope Formula C31H48O8
Composition C (67.86%), H (8.82%), O (23.33%)
Isotope Composition C (67.86%), H (8.82%), O (23.33%)
Donor Sites 3
Donor Count 3
Acceptor Sites 8
Acceptor Count 7


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TOPOLOGICAL PROPERTIESAtom Count87
Aliphatic Atom Count 39
Aliphatic Bond Count 44
Aromatic Bond Count 0
Asymmetric Atom Count 12
Bond Count 92
Chain Atom Count 11
Chain Bond Count 13
Chiral Center Count 12
Ring Atom Count 28
Ring Bond Count 31
Rotatable Bond Count 5
Stereo Double Bond Count 0
Aliphatic Ring Count 6
Aromatic Ring Count 0
Carbo Ring Count 4
Carboaliphatic Ring Count 4
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 4
Fused Aromatic Ring Count 0
Fused Ring Count 4
Hetero Ring Count 2
Heteroaliphatic Ring Count 2
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 4
Ring Count 6
Smallest Ring Size 5
Smallest Ring System Size 1

 






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