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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 6.1
Van der Waals volume 754.27
Polar Surface Area 148.82
Van der Waals Surface Area 1253.29
Refractivity 204.27

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ELEMENTAL PROPERTIESExact Mass 746.497
Isotope Formula C43H70O10
Dot Disconnected Formula C43H70O10
Dot Disconnected Isotope Formula C43H70O10
Composition C (69.14%), H (9.45%), O (21.42%)
Isotope Composition C (69.14%), H (9.45%), O (21.42%)
Donor Sites 3
Donor Count 3
Acceptor Sites 10
Acceptor Count 7


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TOPOLOGICAL PROPERTIESAtom Count123
Aliphatic Atom Count 53
Aliphatic Bond Count 56
Aromatic Bond Count 0
Asymmetric Atom Count 14
Bond Count 126
Chain Atom Count 35
Chain Bond Count 36
Chiral Center Count 14
Ring Atom Count 18
Ring Bond Count 20
Rotatable Bond Count 17
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.