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PUBCHEM-ZINC00875132

 MMsINC code: MMs02740713
Type: Neutral
Formula: C11H8ClNO2
SMILES:   Clc1cc2nc(cc(c2cc1)C(O)=O)C
InChI:   InChI=1/C11H8ClNO2/c1-6-4-9(11(14)15)8-3-2-7(12)5-10(8)13-6/h2-5H,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.643 g/mol  logS: -2.9905  SlogP: 2.89482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012293  Sterimol/B1: 2.10561  Sterimol/B2: 2.51145  Sterimol/B3: 2.5126
  Sterimol/B4: 7.31701  Sterimol/L: 11.7845 
 
 Surface and Volume Properties
  Accessible surface: 393.39  Positive charged surface: 190.207  Negative charged surface: 198.141  Volume: 191.125
  Hydrophobic surface: 288.334  Hydrophilic surface: 105.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02740714
PUBCHEM-ZINC00875132