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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 8.55
Van der Waals volume 601.75
Polar Surface Area 40.46
Van der Waals Surface Area 912.46
Refractivity 195.06

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ELEMENTAL PROPERTIESExact Mass 568.428
Isotope Formula C40H56O2
Dot Disconnected Formula C40H56O2
Dot Disconnected Isotope Formula C40H56O2
Composition C (84.45%), H (9.92%), O (5.62%)
Isotope Composition C (84.45%), H (9.92%), O (5.62%)
Donor Sites 2
Donor Count 2
Acceptor Sites 2
Acceptor Count 2


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TOPOLOGICAL PROPERTIESAtom Count98
Aliphatic Atom Count 42
Aliphatic Bond Count 43
Aromatic Bond Count 0
Asymmetric Atom Count 3
Bond Count 99
Chain Atom Count 30
Chain Bond Count 31
Chiral Center Count 3
Ring Atom Count 12
Ring Bond Count 12
Rotatable Bond Count 10
Stereo Double Bond Count 9
Aliphatic Ring Count 2
Aromatic Ring Count 0
Carbo Ring Count 2
Carboaliphatic Ring Count 2
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 0
Fused Ring Count 0
Hetero Ring Count 0
Heteroaliphatic Ring Count 0
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 1
Ring Count 2
Smallest Ring Size 6
Smallest Ring System Size 1

 






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