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PUBCHEM-ZINC03757640

 MMsINC code: MMs03072218
Type: Neutral
Formula: C19H16ClNO2
SMILES:   Clc1c2c(nc(cc2C(O)=O)-c2ccc(cc2C)C)c(cc1)C
InChI:   InChI=1/C19H16ClNO2/c1-10-4-6-13(12(3)8-10)16-9-14(19(22)23)17-15(20)7-5-11(2)18(17)21-16/h4-9H,1-3H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.795 g/mol  logS: -6.1806  SlogP: 5.17866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067986  Sterimol/B1: 2.85136  Sterimol/B2: 4.11623  Sterimol/B3: 5.51505
  Sterimol/B4: 5.86875  Sterimol/L: 15.1021 
 
 Surface and Volume Properties
  Accessible surface: 542.513  Positive charged surface: 280.121  Negative charged surface: 252.342  Volume: 304.25
  Hydrophobic surface: 453.319  Hydrophilic surface: 89.194
 
 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


MMs03072219
PUBCHEM-ZINC03757640