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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 2.23
Van der Waals volume 738.05
Polar Surface Area 203.06
Van der Waals Surface Area 1194.6
Refractivity 193.39

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ELEMENTAL PROPERTIESExact Mass 782.445
Isotope Formula C41H66O14
Dot Disconnected Formula C41H66O14
Dot Disconnected Isotope Formula C41H66O14
Composition C (62.89%), H (8.5%), O (28.61%)
Isotope Composition C (62.89%), H (8.5%), O (28.61%)
Donor Sites 6
Donor Count 6
Acceptor Sites 14
Acceptor Count 13


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TOPOLOGICAL PROPERTIESAtom Count121
Aliphatic Atom Count 55
Aliphatic Bond Count 62
Aromatic Bond Count 0
Asymmetric Atom Count 22
Bond Count 128
Chain Atom Count 18
Chain Bond Count 20
Chiral Center Count 22
Ring Atom Count 37
Ring Bond Count 42
Rotatable Bond Count 8
Stereo Double Bond Count 0
Aliphatic Ring Count 8
Aromatic Ring Count 0
Carbo Ring Count 4
Carboaliphatic Ring Count 4
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 5
Fused Aromatic Ring Count 0
Fused Ring Count 5
Hetero Ring Count 4
Heteroaliphatic Ring Count 4
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 6
Ring Count 8
Smallest Ring Size 5
Smallest Ring System Size 1

 






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