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PUBCHEM-ZINC03746368

 MMsINC code: MMs03068420
Type: Ionized
Formula: C19H17ClNO4-
SMILES:   Clc1cc(-c2[nH]c3c(cc(OCC)cc3)c2CC(=O)[O-])c(OC)cc1
InChI:   InChI=1/C19H18ClNO4/c1-3-25-12-5-6-16-13(9-12)14(10-18(22)23)19(21-16)15-8-11(20)4-7-17(15)24-2/h4-9,21H,3,10H2,1-2H3,(H,22,23)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.801 g/mol  logS: -5.52354  SlogP: 3.18797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105936  Sterimol/B1: 4.3037  Sterimol/B2: 4.57913  Sterimol/B3: 4.97681
  Sterimol/B4: 5.04756  Sterimol/L: 17.4621 
 
 Surface and Volume Properties
  Accessible surface: 588.298  Positive charged surface: 327.785  Negative charged surface: 257.033  Volume: 327
  Hydrophobic surface: 466.421  Hydrophilic surface: 121.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03068419
PUBCHEM-ZINC03746368