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ASINEX-ZINC03633949

 MMsINC code: MMs00289220
Type: Neutral
Formula: C12H11NO3
SMILES:   o1nc(cc1-c1ccc(cc1)C)C(OC)=O
InChI:   InChI=1/C12H11NO3/c1-8-3-5-9(6-4-8)11-7-10(13-16-11)12(14)15-2/h3-7H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.224 g/mol  logS: -3.43498  SlogP: 2.43662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00715041  Sterimol/B1: 2.37706  Sterimol/B2: 2.5122  Sterimol/B3: 3.35415
  Sterimol/B4: 4.20686  Sterimol/L: 15.8474 
 
 Surface and Volume Properties
  Accessible surface: 441.767  Positive charged surface: 260.243  Negative charged surface: 181.524  Volume: 204.875
  Hydrophobic surface: 358.807  Hydrophilic surface: 82.96
 
 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.