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ASINEX-ZINC00581804

 MMsINC code: MMs00140345
Type: Neutral
Formula: C12H15NO2
SMILES:   o1cccc1C(=O)NC1C2CC(C1)CC2
InChI:   InChI=1/C12H15NO2/c14-12(11-2-1-5-15-11)13-10-7-8-3-4-9(10)6-8/h1-2,5,8-10H,3-4,6-7H2,(H,13,14)/t8-,9+,10-/m0/s1

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Potential Energy
Epot(MMFF94)=43.1662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.257 g/mol  logS: -2.85345  SlogP: 2.198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113146  Sterimol/B1: 3.58035  Sterimol/B2: 3.63485  Sterimol/B3: 3.90642
  Sterimol/B4: 3.96705  Sterimol/L: 12.9654 
 
 Surface and Volume Properties
  Accessible surface: 417.176  Positive charged surface: 261.528  Negative charged surface: 155.647  Volume: 204.5
  Hydrophobic surface: 371.06  Hydrophilic surface: 46.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.