logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC01724976

 MMsINC code: MMs02348893
Type: Neutral
Formula: C7H10O2
SMILES:   O(C)C=1C(=O)CCC=1C
InChI:   InChI=1/C7H10O2/c1-5-3-4-6(8)7(5)9-2/h3-4H2,1-2H3

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=21.7093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.155 g/mol  logS: -0.44375  SlogP: 1.2697  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116395  Sterimol/B1: 1.969  Sterimol/B2: 2.40529  Sterimol/B3: 2.81622
  Sterimol/B4: 6.52791  Sterimol/L: 9.24399 
 
 Surface and Volume Properties
  Accessible surface: 312.367  Positive charged surface: 226.025  Negative charged surface: 86.3418  Volume: 130.75
  Hydrophobic surface: 257.243  Hydrophilic surface: 55.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.