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IBS-ZINC00259441

 MMsINC code: MMs01733880
Type: Neutral
Formula: C12H11NO2
SMILES:   O1C(=NC(=C(C)C)C1=O)c1ccccc1
InChI:   InChI=1/C12H11NO2/c1-8(2)10-12(14)15-11(13-10)9-6-4-3-5-7-9/h3-7H,1-2H3

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Potential Energy
Epot(MMFF94)=50.7919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.225 g/mol  logS: -3.31342  SlogP: 2.2839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110801  Sterimol/B1: 2.10144  Sterimol/B2: 2.51415  Sterimol/B3: 3.80888
  Sterimol/B4: 4.56916  Sterimol/L: 13.5888 
 
 Surface and Volume Properties
  Accessible surface: 417.741  Positive charged surface: 240.768  Negative charged surface: 176.973  Volume: 199.375
  Hydrophobic surface: 339.97  Hydrophilic surface: 77.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.