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PUBCHEM-ZINC02526096

 MMsINC code: MMs02893677
Type: Neutral
Formula: C18H14ClNO2
SMILES:   Clc1c2nc(-c3ccc(cc3)C)c(C)c(c2ccc1)C(O)=O
InChI:   InChI=1/C18H14ClNO2/c1-10-6-8-12(9-7-10)16-11(2)15(18(21)22)13-4-3-5-14(19)17(13)20-16/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)=102.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.768 g/mol  logS: -5.70668  SlogP: 4.87024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032477  Sterimol/B1: 2.76487  Sterimol/B2: 3.03297  Sterimol/B3: 5.52672
  Sterimol/B4: 5.69334  Sterimol/L: 15.0785 
 
 Surface and Volume Properties
  Accessible surface: 531.273  Positive charged surface: 250.95  Negative charged surface: 271.568  Volume: 286.75
  Hydrophobic surface: 432.585  Hydrophilic surface: 98.688
 
 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


MMs02893678
PUBCHEM-ZINC02526096