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PUBCHEM-ZINC03757119

 MMsINC code: MMs03071676
Type: Neutral
Formula: C18H14ClNO2
SMILES:   Clc1cc2c(nc(cc2C(O)=O)-c2cc(ccc2C)C)cc1
InChI:   InChI=1/C18H14ClNO2/c1-10-3-4-11(2)13(7-10)17-9-15(18(21)22)14-8-12(19)5-6-16(14)20-17/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)=77.0886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.768 g/mol  logS: -6.02013  SlogP: 4.87024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799512  Sterimol/B1: 2.32627  Sterimol/B2: 4.36684  Sterimol/B3: 4.80875
  Sterimol/B4: 6.14431  Sterimol/L: 15.642 
 
 Surface and Volume Properties
  Accessible surface: 538.133  Positive charged surface: 265.572  Negative charged surface: 262.836  Volume: 287.25
  Hydrophobic surface: 437.313  Hydrophilic surface: 100.82
 
 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


MMs03071677
PUBCHEM-ZINC03757119