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ENAMINE-ZINC03316000

 MMsINC code: MMs01366921
Type: Neutral
Formula: C14H13Cl2N2O2+
SMILES:   Clc1c[n+](cc(Cl)c1N)CC(=O)c1ccc(OC)cc1
InChI:   InChI=1/C14H12Cl2N2O2/c1-20-10-4-2-9(3-5-10)13(19)8-18-6-11(15)14(17)12(16)7-18/h2-7,17H,8H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.176 g/mol  logS: -3.33545  SlogP: 3.021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600182  Sterimol/B1: 2.40252  Sterimol/B2: 4.76465  Sterimol/B3: 4.76542
  Sterimol/B4: 4.87809  Sterimol/L: 17.0128 
 
 Surface and Volume Properties
  Accessible surface: 524.57  Positive charged surface: 295.306  Negative charged surface: 229.263  Volume: 270.625
  Hydrophobic surface: 415.511  Hydrophilic surface: 109.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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.