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PUBCHEM-ZINC00875151

 MMsINC code: MMs02740725
Type: Neutral
Formula: C17H12ClNO2
SMILES:   Clc1cc2nc(-c3ccccc3)c(C)c(c2cc1)C(O)=O
InChI:   InChI=1/C17H12ClNO2/c1-10-15(17(20)21)13-8-7-12(18)9-14(13)19-16(10)11-5-3-2-4-6-11/h2-9H,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.741 g/mol  logS: -5.23276  SlogP: 4.56182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456723  Sterimol/B1: 2.93965  Sterimol/B2: 3.23582  Sterimol/B3: 3.24928
  Sterimol/B4: 8.00476  Sterimol/L: 14.2113 
 
 Surface and Volume Properties
  Accessible surface: 501.899  Positive charged surface: 225.621  Negative charged surface: 269.246  Volume: 269.875
  Hydrophobic surface: 403.781  Hydrophilic surface: 98.118
 
 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


MMs02740726
PUBCHEM-ZINC00875151