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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 4.65
Van der Waals volume 440.37
Polar Surface Area 74.6
Van der Waals Surface Area 703.32
Refractivity 126.88

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ELEMENTAL PROPERTIESExact Mass 440.293
Isotope Formula C28H40O4
Dot Disconnected Formula C28H40O4
Dot Disconnected Isotope Formula C28H40O4
Composition C (76.33%), H (9.15%), O (14.52%)
Isotope Composition C (76.33%), H (9.15%), O (14.52%)
Donor Sites 2
Donor Count 2
Acceptor Sites 6
Acceptor Count 4


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TOPOLOGICAL PROPERTIESAtom Count72
Aliphatic Atom Count 32
Aliphatic Bond Count 36
Aromatic Bond Count 0
Asymmetric Atom Count 8
Bond Count 76
Chain Atom Count 10
Chain Bond Count 10
Chiral Center Count 8
Ring Atom Count 22
Ring Bond Count 26
Rotatable Bond Count 0
Stereo Double Bond Count 0
Aliphatic Ring Count 5
Aromatic Ring Count 0
Carbo Ring Count 5
Carboaliphatic Ring Count 5
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 5
Fused Aromatic Ring Count 0
Fused Ring Count 5
Hetero Ring Count 0
Heteroaliphatic Ring Count 0
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 5
Ring Count 5
Smallest Ring Size 6
Smallest Ring System Size 5

 






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