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ASINEX-ZINC00137798

 MMsINC code: MMs00081237
Type: Neutral
Formula: C12H11NO3
SMILES:   o1nc(-c2ccccc2)c(C(OC)=O)c1C
InChI:   InChI=1/C12H11NO3/c1-8-10(12(14)15-2)11(13-16-8)9-6-4-3-5-7-9/h3-7H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.224 g/mol  logS: -3.12153  SlogP: 2.43662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466438  Sterimol/B1: 2.54528  Sterimol/B2: 2.88937  Sterimol/B3: 3.45447
  Sterimol/B4: 6.78142  Sterimol/L: 11.9939 
 
 Surface and Volume Properties
  Accessible surface: 424.29  Positive charged surface: 236.957  Negative charged surface: 187.334  Volume: 207.25
  Hydrophobic surface: 363.294  Hydrophilic surface: 60.996
 
 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.