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ENAMINE-ZINC05168288

 MMsINC code: MMs01594456
Type: Neutral
Formula: C16H12Cl2N2O2
SMILES:   Clc1ccc(Cl)cc1OC(C(=O)Nc1ccc(cc1)C#N)C
InChI:   InChI=1/C16H12Cl2N2O2/c1-10(22-15-8-12(17)4-7-14(15)18)16(21)20-13-5-2-11(9-19)3-6-13/h2-8,10H,1H3,(H,20,21)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=91.9941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.19 g/mol  logS: -5.57841  SlogP: 4.27108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573357  Sterimol/B1: 2.28631  Sterimol/B2: 3.55754  Sterimol/B3: 4.86307
  Sterimol/B4: 6.35583  Sterimol/L: 17.9612 
 
 Surface and Volume Properties
  Accessible surface: 556.485  Positive charged surface: 238.269  Negative charged surface: 318.216  Volume: 293.625
  Hydrophobic surface: 424.293  Hydrophilic surface: 132.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.