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ENAMINE-ZINC06831089

 MMsINC code: MMs01700923
Type: Neutral
Formula: C19H17ClN2O4
SMILES:   Clc1ccc(cc1)CN1C(=O)C(Nc2ccc(cc2)CC(O)=O)CC1=O
InChI:   InChI=1/C19H17ClN2O4/c20-14-5-1-13(2-6-14)11-22-17(23)10-16(19(22)26)21-15-7-3-12(4-8-15)9-18(24)25/h1-8,16,21H,9-11H2,(H,24,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.808 g/mol  logS: -4.19905  SlogP: 2.97307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559675  Sterimol/B1: 3.53367  Sterimol/B2: 3.85738  Sterimol/B3: 3.96204
  Sterimol/B4: 6.49879  Sterimol/L: 17.5146 
 
 Surface and Volume Properties
  Accessible surface: 615.728  Positive charged surface: 336.08  Negative charged surface: 279.647  Volume: 330.625
  Hydrophobic surface: 437.253  Hydrophilic surface: 178.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01700924
ENAMINE-ZINC06831089