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PUBCHEM-ZINC05114353

 MMsINC code: MMs03202421
Type: Neutral
Formula: C13H15ClN2O
SMILES:   Clc1ccc(cc1)C(O)C(n1ccnc1)(C)C
InChI:   InChI=1/C13H15ClN2O/c1-13(2,16-8-7-15-9-16)12(17)10-3-5-11(14)6-4-10/h3-9,12,17H,1-2H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=66.6408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.729 g/mol  logS: -2.83718  SlogP: 3.4122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159757  Sterimol/B1: 2.37413  Sterimol/B2: 2.52887  Sterimol/B3: 4.78602
  Sterimol/B4: 4.98771  Sterimol/L: 14.809 
 
 Surface and Volume Properties
  Accessible surface: 441.756  Positive charged surface: 247.026  Negative charged surface: 194.73  Volume: 238.75
  Hydrophobic surface: 354.835  Hydrophilic surface: 86.921
 
 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.