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CHEMBLOCK-ZINC00046373

 MMsINC code: MMs00488202
Type: Neutral
Formula: C15H10Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1OCC(=O)Nc1ccccc1C#N
InChI:   InChI=1/C15H10Cl2N2O2/c16-11-5-6-14(12(17)7-11)21-9-15(20)19-13-4-2-1-3-10(13)8-18/h1-7H,9H2,(H,19,20)

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Potential Energy
Epot(MMFF94)=85.3629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.163 g/mol  logS: -5.2512  SlogP: 3.88258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109215  Sterimol/B1: 2.50948  Sterimol/B2: 2.90537  Sterimol/B3: 4.17912
  Sterimol/B4: 6.28089  Sterimol/L: 17.5032 
 
 Surface and Volume Properties
  Accessible surface: 543.772  Positive charged surface: 227.885  Negative charged surface: 315.888  Volume: 275.125
  Hydrophobic surface: 430.876  Hydrophilic surface: 112.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.