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ENAMINE-ZINC03127682

 MMsINC code: MMs01290895
Type: Tautomer
Formula: C9H8NO3-
SMILES:   O=C(Nc1ccc(cc1)C)C(=O)[O-]
InChI:   InChI=1/C9H9NO3/c1-6-2-4-7(5-3-6)10-8(11)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.167 g/mol  logS: -2.31718  SlogP: -0.31658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00894938  Sterimol/B1: 2.12721  Sterimol/B2: 2.52097  Sterimol/B3: 3.4816
  Sterimol/B4: 3.99707  Sterimol/L: 12.8917 
 
 Surface and Volume Properties
  Accessible surface: 371.326  Positive charged surface: 180.764  Negative charged surface: 190.562  Volume: 163.5
  Hydrophobic surface: 225.464  Hydrophilic surface: 145.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs01290894
ENAMINE-ZINC03127682