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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 2.75
Van der Waals volume 632.06
Polar Surface Area 156.67
Van der Waals Surface Area 1039.03
Refractivity 168.07

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ELEMENTAL PROPERTIESExact Mass 676.382
Isotope Formula C37H56O11
Dot Disconnected Formula C37H56O11
Dot Disconnected Isotope Formula C37H56O11
Composition C (65.66%), H (8.34%), O (26%)
Isotope Composition C (65.66%), H (8.34%), O (26%)
Donor Sites 4
Donor Count 4
Acceptor Sites 11
Acceptor Count 10


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TOPOLOGICAL PROPERTIESAtom Count104
Aliphatic Atom Count 48
Aliphatic Bond Count 56
Aromatic Bond Count 0
Asymmetric Atom Count 19
Bond Count 112
Chain Atom Count 15
Chain Bond Count 16
Chiral Center Count 19
Ring Atom Count 33
Ring Bond Count 40
Rotatable Bond Count 4
Stereo Double Bond Count 0
Aliphatic Ring Count 9
Aromatic Ring Count 0
Carbo Ring Count 5
Carboaliphatic Ring Count 5
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 8
Fused Aromatic Ring Count 0
Fused Ring Count 8
Hetero Ring Count 4
Heteroaliphatic Ring Count 4
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 8
Ring Count 9
Smallest Ring Size 3
Smallest Ring System Size 1

 






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