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ENAMINE-ZINC03217914

 MMsINC code: MMs01311419
Type: Tautomer
Formula: C9H9NO3
SMILES:   O(\N=C/c1ccccc1)CC(O)=O
InChI:   InChI=1/C9H9NO3/c11-9(12)7-13-10-6-8-4-2-1-3-5-8/h1-6H,7H2,(H,11,12)/b10-6-

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Potential Energy
Epot(MMFF94)=62.6725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.175 g/mol  logS: -1.61438  SlogP: 1.1217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154242  Sterimol/B1: 2.2945  Sterimol/B2: 2.50012  Sterimol/B3: 2.53892
  Sterimol/B4: 5.98117  Sterimol/L: 12.5266 
 
 Surface and Volume Properties
  Accessible surface: 373.974  Positive charged surface: 234.093  Negative charged surface: 139.881  Volume: 166.875
  Hydrophobic surface: 238.971  Hydrophilic surface: 135.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01311416
ENAMINE-ZINC03217914