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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 1.82
Van der Waals volume 636.12
Polar Surface Area 164.37
Van der Waals Surface Area 1024.78
Refractivity 171.03

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ELEMENTAL PROPERTIESExact Mass 676.382
Isotope Formula C37H56O11
Dot Disconnected Formula C37H56O11
Dot Disconnected Isotope Formula C37H56O11
Composition C (65.66%), H (8.34%), O (26%)
Isotope Composition C (65.66%), H (8.34%), O (26%)
Donor Sites 5
Donor Count 5
Acceptor Sites 11
Acceptor Count 10


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TOPOLOGICAL PROPERTIESAtom Count104
Aliphatic Atom Count 48
Aliphatic Bond Count 55
Aromatic Bond Count 0
Asymmetric Atom Count 17
Bond Count 111
Chain Atom Count 17
Chain Bond Count 18
Chiral Center Count 17
Ring Atom Count 31
Ring Bond Count 37
Rotatable Bond Count 4
Stereo Double Bond Count 0
Aliphatic Ring Count 8
Aromatic Ring Count 0
Carbo Ring Count 5
Carboaliphatic Ring Count 5
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 7
Fused Aromatic Ring Count 0
Fused Ring Count 7
Hetero Ring Count 3
Heteroaliphatic Ring Count 3
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 7
Ring Count 8
Smallest Ring Size 3
Smallest Ring System Size 1

 






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