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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 0.4
Van der Waals volume 865.68
Polar Surface Area 316.45
Van der Waals Surface Area 1313.25
Refractivity 243.53

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ELEMENTAL PROPERTIESExact Mass 921.472
Isotope Formula C47H71NO17
Dot Disconnected Formula C47H71NO17
Dot Disconnected Isotope Formula C47H71NO17
Composition C (61.22%), H (7.76%), N (1.52%), O (29.5%)
Isotope Composition C (61.22%), H (7.76%), N (1.52%), O (29.5%)
Donor Sites 12
Donor Count 11
Acceptor Sites 20
Acceptor Count 17


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TOPOLOGICAL PROPERTIESAtom Count136
Aliphatic Atom Count 65
Aliphatic Bond Count 67
Aromatic Bond Count 0
Asymmetric Atom Count 18
Bond Count 138
Chain Atom Count 20
Chain Bond Count 21
Chiral Center Count 18
Ring Atom Count 45
Ring Bond Count 46
Rotatable Bond Count 3
Stereo Double Bond Count 7
Aliphatic Ring Count 3
Aromatic Ring Count 0
Carbo Ring Count 0
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 2
Fused Aromatic Ring Count 0
Fused Ring Count 2
Hetero Ring Count 3
Heteroaliphatic Ring Count 3
Heteroaromatic Ring Count 0
Largest Ring Size 36
Largest Ring System Size 2
Ring Count 3
Smallest Ring Size 6
Smallest Ring System Size 1

 






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