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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 5.89
Van der Waals volume 631.57
Polar Surface Area 102.29
Van der Waals Surface Area 1052.03
Refractivity 173.73

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ELEMENTAL PROPERTIESExact Mass 616.434
Isotope Formula C37H60O7
Dot Disconnected Formula C37H60O7
Dot Disconnected Isotope Formula C37H60O7
Composition C (72.04%), H (9.8%), O (18.16%)
Isotope Composition C (72.04%), H (9.8%), O (18.16%)
Donor Sites 2
Donor Count 2
Acceptor Sites 7
Acceptor Count 5


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TOPOLOGICAL PROPERTIESAtom Count104
Aliphatic Atom Count 44
Aliphatic Bond Count 47
Aromatic Bond Count 0
Asymmetric Atom Count 11
Bond Count 107
Chain Atom Count 26
Chain Bond Count 27
Chiral Center Count 11
Ring Atom Count 18
Ring Bond Count 20
Rotatable Bond Count 12
Stereo Double Bond Count 0
Aliphatic Ring Count 4
Aromatic Ring Count 0
Carbo Ring Count 3
Carboaliphatic Ring Count 3
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 3
Fused Aromatic Ring Count 0
Fused Ring Count 3
Hetero Ring Count 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
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.