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PUBCHEM-ZINC00971623

 MMsINC code: MMs02746728
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6966 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: 0.101296  Sterimol/B1: 2.19504  Sterimol/B2: 3.46525  Sterimol/B3: 3.56756
  Sterimol/B4: 6.00015  Sterimol/L: 14.8186 
 
 Surface and Volume Properties
  Accessible surface: 472.121  Positive charged surface: 273.068  Negative charged surface: 199.053  Volume: 226
  Hydrophobic surface: 407.358  Hydrophilic surface: 64.763
 
 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.