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ENAMINE-ZINC02645328

 MMsINC code: MMs01271752
Type: Neutral
Formula: C19H13ClN2O2
SMILES:   Clc1cc(NC(=O)COc2c3c(ccc2)cccc3)ccc1C#N
InChI:   InChI=1/C19H13ClN2O2/c20-17-10-15(9-8-14(17)11-21)22-19(23)12-24-18-7-3-5-13-4-1-2-6-16(13)18/h1-10H,12H2,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.778 g/mol  logS: -6.39479  SlogP: 4.38238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129668  Sterimol/B1: 2.41105  Sterimol/B2: 3.00396  Sterimol/B3: 3.66292
  Sterimol/B4: 7.00191  Sterimol/L: 18.7227 
 
 Surface and Volume Properties
  Accessible surface: 587.367  Positive charged surface: 275.765  Negative charged surface: 301.221  Volume: 306.875
  Hydrophobic surface: 468.675  Hydrophilic surface: 118.692
 
 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.