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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 2.93
Van der Waals volume 782.31
Polar Surface Area 207.57
Van der Waals Surface Area 1254.55
Refractivity 216.19

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ELEMENTAL PROPERTIESExact Mass 861.357
Isotope Formula C46H55NO15
Dot Disconnected Formula C46H55NO15
Dot Disconnected Isotope Formula C46H55NO15
Composition C (64.1%), H (6.43%), N (1.63%), O (27.84%)
Isotope Composition C (64.1%), H (6.43%), N (1.63%), O (27.84%)
Donor Sites 1
Donor Count 1
Acceptor Sites 17
Acceptor Count 10


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TOPOLOGICAL PROPERTIESAtom Count117
Aliphatic Atom Count 50
Aliphatic Bond Count 55
Aromatic Bond Count 12
Asymmetric Atom Count 12
Bond Count 122
Chain Atom Count 33
Chain Bond Count 35
Chiral Center Count 12
Ring Atom Count 29
Ring Bond Count 32
Rotatable Bond Count 18
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 8
Largest Ring System Size 4
Ring Count 6
Smallest Ring Size 5
Smallest Ring System Size 1

 






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