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PUBCHEM-ZINC02526095

 MMsINC code: MMs02893675
Type: Neutral
Formula: C18H14ClNO2
SMILES:   Clc1ccc2c(nc(-c3ccccc3)c(C)c2C(O)=O)c1C
InChI:   InChI=1/C18H14ClNO2/c1-10-14(19)9-8-13-15(18(21)22)11(2)16(20-17(10)13)12-6-4-3-5-7-12/h3-9H,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.768 g/mol  logS: -5.39323  SlogP: 4.87024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399122  Sterimol/B1: 2.15921  Sterimol/B2: 2.54116  Sterimol/B3: 3.46686
  Sterimol/B4: 9.27308  Sterimol/L: 14.3154 
 
 Surface and Volume Properties
  Accessible surface: 516.235  Positive charged surface: 241.11  Negative charged surface: 266.871  Volume: 284.875
  Hydrophobic surface: 419.676  Hydrophilic surface: 96.559
 
 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


MMs02893676
PUBCHEM-ZINC02526095