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PUBCHEM-ZINC02015176

 MMsINC code: MMs02851588
Type: Neutral
Formula: C20H19ClN2O3
SMILES:   Clc1ccc(cc1)C(=O)n1c2c(cc(N(C)C)cc2)c(CC(O)=O)c1C
InChI:   InChI=1/C20H19ClN2O3/c1-12-16(11-19(24)25)17-10-15(22(2)3)8-9-18(17)23(12)20(26)13-4-6-14(21)7-5-13/h4-10H,11H2,1-3H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.836 g/mol  logS: -4.72996  SlogP: 3.98469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106538  Sterimol/B1: 3.86273  Sterimol/B2: 4.03421  Sterimol/B3: 4.29816
  Sterimol/B4: 8.31193  Sterimol/L: 15.2931 
 
 Surface and Volume Properties
  Accessible surface: 614.244  Positive charged surface: 356.731  Negative charged surface: 254.754  Volume: 347.125
  Hydrophobic surface: 497.036  Hydrophilic surface: 117.208
 
 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


MMs02851589
PUBCHEM-ZINC02015176