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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 12.14
Van der Waals volume 878.6
Polar Surface Area 150.35
Van der Waals Surface Area 1442.16
Refractivity 243.91

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ELEMENTAL PROPERTIESExact Mass 880.57
Isotope Formula C52H80O11
Dot Disconnected Formula C52H80O11
Dot Disconnected Isotope Formula C52H80O11
Composition C (70.88%), H (9.15%), O (19.97%)
Isotope Composition C (70.88%), H (9.15%), O (19.97%)
Donor Sites 2
Donor Count 2
Acceptor Sites 12
Acceptor Count 9


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TOPOLOGICAL PROPERTIESAtom Count143
Aliphatic Atom Count 63
Aliphatic Bond Count 68
Aromatic Bond Count 0
Asymmetric Atom Count 12
Bond Count 148
Chain Atom Count 44
Chain Bond Count 44
Chiral Center Count 12
Ring Atom Count 19
Ring Bond Count 24
Rotatable Bond Count 30
Stereo Double Bond Count 2
Aliphatic Ring Count 6
Aromatic Ring Count 0
Carbo Ring Count 3
Carboaliphatic Ring Count 3
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 6
Fused Aromatic Ring Count 0
Fused Ring Count 6
Hetero Ring Count 3
Heteroaliphatic Ring Count 3
Heteroaromatic Ring Count 0
Largest Ring Size 7
Largest Ring System Size 6
Ring Count 6
Smallest Ring Size 3
Smallest Ring System Size 6

 






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