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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 2.23
Van der Waals volume 644.03
Polar Surface Area 164.37
Van der Waals Surface Area 1062.37
Refractivity 170.18

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ELEMENTAL PROPERTIESExact Mass 678.398
Isotope Formula C37H58O11
Dot Disconnected Formula C37H58O11
Dot Disconnected Isotope Formula C37H58O11
Composition C (65.46%), H (8.61%), O (25.93%)
Isotope Composition C (65.46%), H (8.61%), O (25.93%)
Donor Sites 5
Donor Count 5
Acceptor Sites 11
Acceptor Count 10


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TOPOLOGICAL PROPERTIESAtom Count106
Aliphatic Atom Count 48
Aliphatic Bond Count 55
Aromatic Bond Count 0
Asymmetric Atom Count 18
Bond Count 113
Chain Atom Count 17
Chain Bond Count 18
Chiral Center Count 18
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.