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PUBCHEM-ZINC05791734

 MMsINC code: MMs03387579
Type: Neutral
Formula: C11H11ClN2O
SMILES:   Clc1cc(ccc1)C(=O)N1CCN=C1C
InChI:   InChI=1/C11H11ClN2O/c1-8-13-5-6-14(8)11(15)9-3-2-4-10(12)7-9/h2-4,7H,5-6H2,1H3

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Potential Energy
Epot(MMFF94)=91.6133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.675 g/mol  logS: -2.79759  SlogP: 2.2142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026949  Sterimol/B1: 2.37578  Sterimol/B2: 2.44489  Sterimol/B3: 2.49447
  Sterimol/B4: 6.57834  Sterimol/L: 12.0095 
 
 Surface and Volume Properties
  Accessible surface: 411.46  Positive charged surface: 228.945  Negative charged surface: 182.515  Volume: 203.75
  Hydrophobic surface: 356.372  Hydrophilic surface: 55.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.