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PUBCHEM-ZINC03757637

 MMsINC code: MMs03072216
Type: Neutral
Formula: C18H14ClNO2
SMILES:   Clc1c2c(nc(cc2C(O)=O)-c2ccc(cc2)C)c(cc1)C
InChI:   InChI=1/C18H14ClNO2/c1-10-3-6-12(7-4-10)15-9-13(18(21)22)16-14(19)8-5-11(2)17(16)20-15/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)=98.3304 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: 0.0134897  Sterimol/B1: 2.67052  Sterimol/B2: 2.89217  Sterimol/B3: 5.22487
  Sterimol/B4: 6.30364  Sterimol/L: 15.1154 
 
 Surface and Volume Properties
  Accessible surface: 524.435  Positive charged surface: 261.371  Negative charged surface: 252.429  Volume: 285.25
  Hydrophobic surface: 428.037  Hydrophilic surface: 96.398
 
 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


MMs03072217
PUBCHEM-ZINC03757637