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ENAMINE-ZINC04821698

 MMsINC code: MMs01553150
Type: Neutral
Formula: C15H10Cl2N2O2
SMILES:   Clc1c(OCC(=O)Nc2ccccc2C#N)cccc1Cl
InChI:   InChI=1/C15H10Cl2N2O2/c16-11-5-3-7-13(15(11)17)21-9-14(20)19-12-6-2-1-4-10(12)8-18/h1-7H,9H2,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7098 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: 0.0112067  Sterimol/B1: 2.51649  Sterimol/B2: 2.86704  Sterimol/B3: 4.07859
  Sterimol/B4: 6.298  Sterimol/L: 16.6284 
 
 Surface and Volume Properties
  Accessible surface: 538.861  Positive charged surface: 233.203  Negative charged surface: 305.658  Volume: 273
  Hydrophobic surface: 425.964  Hydrophilic surface: 112.897
 
 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.