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PUBCHEM-ZINC00971622

 MMsINC code: MMs02746727
Type: Neutral
Formula: C12H13ClN2O
SMILES:   Clc1ccc(cc1)COC(n1ccnc1)C
InChI:   InChI=1/C12H13ClN2O/c1-10(15-7-6-14-9-15)16-8-11-2-4-12(13)5-3-11/h2-7,9-10H,8H2,1H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=35.6922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.702 g/mol  logS: -2.73588  SlogP: 3.6337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986584  Sterimol/B1: 2.20669  Sterimol/B2: 3.3401  Sterimol/B3: 3.60483
  Sterimol/B4: 5.95958  Sterimol/L: 14.8713 
 
 Surface and Volume Properties
  Accessible surface: 469.384  Positive charged surface: 274.531  Negative charged surface: 194.853  Volume: 226.75
  Hydrophobic surface: 406.4  Hydrophilic surface: 62.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.