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ASINEX-ZINC04190272

 MMsINC code: MMs00316663
Type: Neutral
Formula: C12H13NO2
SMILES:   O=C1NC(=O)C2C3C=CC(C12)C3=C(C)C
InChI:   InChI=1/C12H13NO2/c1-5(2)8-6-3-4-7(8)10-9(6)11(14)13-12(10)15/h3-4,6-7,9-10H,1-2H3,(H,13,14,15)/t6-,7+,9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=108.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.241 g/mol  logS: -1.60875  SlogP: 1.0274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268112  Sterimol/B1: 2.54328  Sterimol/B2: 2.55911  Sterimol/B3: 5.04542
  Sterimol/B4: 5.39884  Sterimol/L: 10.8815 
 
 Surface and Volume Properties
  Accessible surface: 396.969  Positive charged surface: 241.908  Negative charged surface: 155.061  Volume: 197.875
  Hydrophobic surface: 231.648  Hydrophilic surface: 165.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.