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CHEMBRIDGE-ZINC00298440

 MMsINC code: MMs00603383
Type: Neutral
Formula: C12H15NO2
SMILES:   O1N=C(CC1c1ccccc1)C(O)(C)C
InChI:   InChI=1/C12H15NO2/c1-12(2,14)11-8-10(15-13-11)9-6-4-3-5-7-9/h3-7,10,14H,8H2,1-2H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=56.1954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.257 g/mol  logS: -2.39998  SlogP: 2.3704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102365  Sterimol/B1: 2.70831  Sterimol/B2: 3.72499  Sterimol/B3: 4.06558
  Sterimol/B4: 4.52849  Sterimol/L: 13.4886 
 
 Surface and Volume Properties
  Accessible surface: 425.073  Positive charged surface: 253.63  Negative charged surface: 171.442  Volume: 208
  Hydrophobic surface: 315.475  Hydrophilic surface: 109.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.