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MAYBRIDGE-ZINC00154258

 MMsINC code: MMs02142607
Type: Neutral
Formula: C16H11ClN2O2
SMILES:   Clc1cc2ncnc(OCC(=O)c3ccccc3)c2cc1
InChI:   InChI=1/C16H11ClN2O2/c17-12-6-7-13-14(8-12)18-10-19-16(13)21-9-15(20)11-4-2-1-3-5-11/h1-8,10H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.729 g/mol  logS: -5.3296  SlogP: 3.5449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00293583  Sterimol/B1: 2.37349  Sterimol/B2: 2.3766  Sterimol/B3: 4.58562
  Sterimol/B4: 4.95797  Sterimol/L: 17.6738 
 
 Surface and Volume Properties
  Accessible surface: 525.196  Positive charged surface: 264.54  Negative charged surface: 255.12  Volume: 270.5
  Hydrophobic surface: 417.989  Hydrophilic surface: 107.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.