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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 1.61
Van der Waals volume 663.75
Polar Surface Area 200.4
Van der Waals Surface Area 1095.55
Refractivity 173.6

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ELEMENTAL PROPERTIESExact Mass 722.315
Isotope Formula C36H50O15
Dot Disconnected Formula C36H50O15
Dot Disconnected Isotope Formula C36H50O15
Composition C (59.82%), H (6.97%), O (33.2%)
Isotope Composition C (59.82%), H (6.97%), O (33.2%)
Donor Sites 1
Donor Count 1
Acceptor Sites 14
Acceptor Count 8


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TOPOLOGICAL PROPERTIESAtom Count101
Aliphatic Atom Count 46
Aliphatic Bond Count 49
Aromatic Bond Count 5
Asymmetric Atom Count 10
Bond Count 104
Chain Atom Count 34
Chain Bond Count 35
Chiral Center Count 10
Ring Atom Count 17
Ring Bond Count 19
Rotatable Bond Count 19
Stereo Double Bond Count 0
Aliphatic Ring Count 3
Aromatic Ring Count 1
Carbo Ring Count 2
Carboaliphatic Ring Count 2
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 3
Fused Aromatic Ring Count 0
Fused Ring Count 3
Hetero Ring Count 2
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 1
Largest Ring Size 6
Largest Ring System Size 3
Ring Count 4
Smallest Ring Size 5
Smallest Ring System Size 1

 






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