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IBS-ZINC03883043

 MMsINC code: MMs01872079
Type: Neutral
Formula: C12H11NO3
SMILES:   O(CC)c1cc(nc2c1cccc2)C(O)=O
InChI:   InChI=1/C12H11NO3/c1-2-16-11-7-10(12(14)15)13-9-6-4-3-5-8(9)11/h3-7H,2H2,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.224 g/mol  logS: -2.47333  SlogP: 2.3317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017187  Sterimol/B1: 2.37566  Sterimol/B2: 2.37711  Sterimol/B3: 4.41869
  Sterimol/B4: 7.32809  Sterimol/L: 12.1117 
 
 Surface and Volume Properties
  Accessible surface: 430.386  Positive charged surface: 258.682  Negative charged surface: 166.014  Volume: 204.875
  Hydrophobic surface: 279.969  Hydrophilic surface: 150.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01872080
IBS-ZINC03883043