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ACROSORGANICS-ZINC02018681

 MMsINC code: MMs00012381
Type: Neutral
Formula: C12H11NO3
SMILES:   O1C(=N\C(=C\OCC)\C1=O)c1ccccc1
InChI:   InChI=1/C12H11NO3/c1-2-15-8-10-12(14)16-11(13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8+

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Potential Energy
Epot(MMFF94)=57.3916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.224 g/mol  logS: -3.40393  SlogP: 1.8679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00710842  Sterimol/B1: 2.37558  Sterimol/B2: 2.37616  Sterimol/B3: 3.77787
  Sterimol/B4: 4.2117  Sterimol/L: 16.0717 
 
 Surface and Volume Properties
  Accessible surface: 451.74  Positive charged surface: 272.151  Negative charged surface: 179.588  Volume: 208.75
  Hydrophobic surface: 345.7  Hydrophilic surface: 106.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.