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PUBCHEM-ZINC00453014

 MMsINC code: MMs02686698
Type: Ionized
Formula: C19H18NO5-
SMILES:   O(C)c1ccc(OC)cc1\C=C(/NC(=O)c1ccc(cc1)C)\C(=O)[O-]
InChI:   InChI=1/C19H19NO5/c1-12-4-6-13(7-5-12)18(21)20-16(19(22)23)11-14-10-15(24-2)8-9-17(14)25-3/h4-11H,1-3H3,(H,20,21)(H,22,23)/p-1/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.355 g/mol  logS: -4.70125  SlogP: 1.53302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449481  Sterimol/B1: 2.48522  Sterimol/B2: 4.59255  Sterimol/B3: 5.14941
  Sterimol/B4: 5.52728  Sterimol/L: 18.4745 
 
 Surface and Volume Properties
  Accessible surface: 600.348  Positive charged surface: 376.702  Negative charged surface: 223.646  Volume: 325.625
  Hydrophobic surface: 484.874  Hydrophilic surface: 115.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02686697
PUBCHEM-ZINC00453014