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PUBCHEM-ZINC02526008

 MMsINC code: MMs02893611
Type: Neutral
Formula: C19H16ClNO2
SMILES:   Clc1ccc(cc1)-c1nc2c(cc(cc2)CC)c(C(O)=O)c1C
InChI:   InChI=1/C19H16ClNO2/c1-3-12-4-9-16-15(10-12)17(19(22)23)11(2)18(21-16)13-5-7-14(20)8-6-13/h4-10H,3H2,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.795 g/mol  logS: -6.2219  SlogP: 5.12419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502164  Sterimol/B1: 2.09927  Sterimol/B2: 4.26682  Sterimol/B3: 4.28233
  Sterimol/B4: 5.96855  Sterimol/L: 17.4658 
 
 Surface and Volume Properties
  Accessible surface: 559.44  Positive charged surface: 280.299  Negative charged surface: 271.431  Volume: 304.75
  Hydrophobic surface: 437.243  Hydrophilic surface: 122.197
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02893612
PUBCHEM-ZINC02526008