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PUBCHEM-ZINC00301830

 MMsINC code: MMs02651880
Type: Neutral
Formula: C16H11ClN2O2
SMILES:   Clc1ccc(cc1)C(=O)c1c[nH]nc1-c1ccccc1O
InChI:   InChI=1/C16H11ClN2O2/c17-11-7-5-10(6-8-11)16(21)13-9-18-19-15(13)12-3-1-2-4-14(12)20/h1-9,20H,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.729 g/mol  logS: -4.66125  SlogP: 3.6667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216206  Sterimol/B1: 3.0288  Sterimol/B2: 3.10931  Sterimol/B3: 5.3165
  Sterimol/B4: 7.96886  Sterimol/L: 12.4126 
 
 Surface and Volume Properties
  Accessible surface: 498.052  Positive charged surface: 236.781  Negative charged surface: 261.271  Volume: 264.875
  Hydrophobic surface: 349.641  Hydrophilic surface: 148.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.