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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 4.87
Van der Waals volume 439.12
Polar Surface Area 68.29
Van der Waals Surface Area 722.57
Refractivity 127.55

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ELEMENTAL PROPERTIESExact Mass 432.288
Isotope Formula C26H40O5
Dot Disconnected Formula C26H40O5
Dot Disconnected Isotope Formula C26H40O5
Composition C (72.19%), H (9.32%), O (18.49%)
Isotope Composition C (72.19%), H (9.32%), O (18.49%)
Donor Sites 1
Donor Count 1
Acceptor Sites 5
Acceptor Count 4


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TOPOLOGICAL PROPERTIESAtom Count71
Aliphatic Atom Count 31
Aliphatic Bond Count 32
Aromatic Bond Count 0
Asymmetric Atom Count 4
Bond Count 72
Chain Atom Count 19
Chain Bond Count 19
Chiral Center Count 4
Ring Atom Count 12
Ring Bond Count 13
Rotatable Bond Count 8
Stereo Double Bond Count 3
Aliphatic Ring Count 2
Aromatic Ring Count 0
Carbo Ring Count 1
Carboaliphatic Ring Count 1
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 2
Fused Aromatic Ring Count 0
Fused Ring Count 2
Hetero Ring Count 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 11
Largest Ring System Size 2
Ring Count 2
Smallest Ring Size 3
Smallest Ring System Size 2

 






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