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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP -2.57
Van der Waals volume 642.21
Polar Surface Area 254.14
Van der Waals Surface Area 1020.33
Refractivity 172.32

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ELEMENTAL PROPERTIESExact Mass 742.268
Isotope Formula C34H46O18
Dot Disconnected Formula C34H46O18
Dot Disconnected Isotope Formula C34H46O18
Composition C (54.98%), H (6.24%), O (38.78%)
Isotope Composition C (54.98%), H (6.24%), O (38.78%)
Donor Sites 8
Donor Count 8
Acceptor Sites 18
Acceptor Count 18


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TOPOLOGICAL PROPERTIESAtom Count98
Aliphatic Atom Count 40
Aliphatic Bond Count 45
Aromatic Bond Count 12
Asymmetric Atom Count 14
Bond Count 103
Chain Atom Count 20
Chain Bond Count 24
Chiral Center Count 14
Ring Atom Count 32
Ring Bond Count 33
Rotatable Bond Count 12
Stereo Double Bond Count 0
Aliphatic Ring Count 4
Aromatic Ring Count 2
Carbo Ring Count 2
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 2
Fused Aliphatic Ring Count 2
Fused Aromatic Ring Count 0
Fused Ring Count 2
Hetero Ring Count 4
Heteroaliphatic Ring Count 4
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 2
Ring Count 6
Smallest Ring Size 5
Smallest Ring System Size 1

 






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