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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 4.11
Van der Waals volume 716.52
Polar Surface Area 227.72
Van der Waals Surface Area 1134.42
Refractivity 198.48

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ELEMENTAL PROPERTIESExact Mass 808.294
Isotope Formula C42H48O16
Dot Disconnected Formula C42H48O16
Dot Disconnected Isotope Formula C42H48O16
Composition C (62.37%), H (5.98%), O (31.65%)
Isotope Composition C (62.37%), H (5.98%), O (31.65%)
Donor Sites 3
Donor Count 3
Acceptor Sites 16
Acceptor Count 10


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TOPOLOGICAL PROPERTIESAtom Count106
Aliphatic Atom Count 46
Aliphatic Bond Count 51
Aromatic Bond Count 12
Asymmetric Atom Count 10
Bond Count 111
Chain Atom Count 30
Chain Bond Count 32
Chiral Center Count 10
Ring Atom Count 28
Ring Bond Count 31
Rotatable Bond Count 15
Stereo Double Bond Count 0
Aliphatic Ring Count 4
Aromatic Ring Count 2
Carbo Ring Count 5
Carboaliphatic Ring Count 3
Carboaromatic Ring Count 2
Fused Aliphatic Ring Count 4
Fused Aromatic Ring Count 0
Fused Ring Count 4
Hetero Ring Count 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 7
Largest Ring System Size 4
Ring Count 6
Smallest Ring Size 4
Smallest Ring System Size 1

 






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