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ALFAAESAR-ZINC04579188

 MMsINC code: MMs00024928
Type: Neutral
Formula: C14H13NO2
SMILES:   OC(\C(=N\O)\c1ccccc1)c1ccccc1
InChI:   InChI=1/C14H13NO2/c16-14(12-9-5-2-6-10-12)13(15-17)11-7-3-1-4-8-11/h1-10,14,16-17H/b15-13-/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=88.056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.263 g/mol  logS: -3.07037  SlogP: 2.694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130006  Sterimol/B1: 2.2611  Sterimol/B2: 3.21627  Sterimol/B3: 4.71414
  Sterimol/B4: 6.60877  Sterimol/L: 12.5116 
 
 Surface and Volume Properties
  Accessible surface: 437.738  Positive charged surface: 236.4  Negative charged surface: 201.338  Volume: 225.125
  Hydrophobic surface: 344.343  Hydrophilic surface: 93.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.