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CHEMBRIDGE-ZINC00629900

 MMsINC code: MMs00636867
Type: Neutral
Formula: C19H20ClNO4
SMILES:   Clc1cc(OCC(=O)Nc2ccc(cc2)C(OCC(C)C)=O)ccc1
InChI:   InChI=1/C19H20ClNO4/c1-13(2)11-25-19(23)14-6-8-16(9-7-14)21-18(22)12-24-17-5-3-4-15(20)10-17/h3-10,13H,11-12H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.825 g/mol  logS: -5.27846  SlogP: 4.1703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181179  Sterimol/B1: 2.21307  Sterimol/B2: 3.56409  Sterimol/B3: 4.3757
  Sterimol/B4: 4.9844  Sterimol/L: 22.2008 
 
 Surface and Volume Properties
  Accessible surface: 653.572  Positive charged surface: 367.397  Negative charged surface: 286.174  Volume: 338.125
  Hydrophobic surface: 520.715  Hydrophilic surface: 132.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.