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NCID-ZINC01711948

 MMsINC code: MMs02338818
Type: Neutral
Formula: C12H12O2
SMILES:   OC\1CCC(=O)/C/1=C\c1ccccc1
InChI:   InChI=1/C12H12O2/c13-11-6-7-12(14)10(11)8-9-4-2-1-3-5-9/h1-5,8,11,13H,6-7H2/b10-8-/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=53.6334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.226 g/mol  logS: -2.23519  SlogP: 1.7938  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0836698  Sterimol/B1: 2.93459  Sterimol/B2: 3.3019  Sterimol/B3: 3.31562
  Sterimol/B4: 4.33895  Sterimol/L: 12.133 
 
 Surface and Volume Properties
  Accessible surface: 386.075  Positive charged surface: 242.029  Negative charged surface: 144.046  Volume: 189.375
  Hydrophobic surface: 317.456  Hydrophilic surface: 68.619
 
 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.