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NCID-ZINC01713786

 MMsINC code: MMs02340209
Type: Neutral
Formula: C11H8O3
SMILES:   O1CC(=O)\C(=C/c2ccccc2)\C1=O
InChI:   InChI=1/C11H8O3/c12-10-7-14-11(13)9(10)6-8-4-2-1-3-5-8/h1-6H,7H2/b9-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.182 g/mol  logS: -2.76221  SlogP: 1.1959  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0594867  Sterimol/B1: 2.77725  Sterimol/B2: 2.97  Sterimol/B3: 3.16679
  Sterimol/B4: 4.63035  Sterimol/L: 11.3832 
 
 Surface and Volume Properties
  Accessible surface: 370.015  Positive charged surface: 207.08  Negative charged surface: 162.935  Volume: 173.75
  Hydrophobic surface: 271.291  Hydrophilic surface: 98.724
 
 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
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Ions/Tautomers related molecules: no related molecules available.