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NCID-ZINC01601523

 MMsINC code: MMs02254432
Type: Neutral
Formula: C12H15NO3
SMILES:   OC(CNC(=O)\C=C\c1ccccc1)CO
InChI:   InChI=1/C12H15NO3/c14-9-11(15)8-13-12(16)7-6-10-4-2-1-3-5-10/h1-7,11,14-15H,8-9H2,(H,13,16)/b7-6+/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=46.3333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.256 g/mol  logS: -1.63175  SlogP: 0.1692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162412  Sterimol/B1: 2.53097  Sterimol/B2: 3.15945  Sterimol/B3: 3.36977
  Sterimol/B4: 4.50353  Sterimol/L: 16.8504 
 
 Surface and Volume Properties
  Accessible surface: 475.089  Positive charged surface: 289.25  Negative charged surface: 185.838  Volume: 220.125
  Hydrophobic surface: 329.144  Hydrophilic surface: 145.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.