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PUBCHEM-ZINC05104049

 MMsINC code: MMs03200654
Type: Neutral
Formula: C19H19NO4
SMILES:   O(CC)c1ccc(cc1)\C=C(\NC(=O)c1ccc(cc1)C)/C(O)=O
InChI:   InChI=1/C19H19NO4/c1-3-24-16-10-6-14(7-11-16)12-17(19(22)23)20-18(21)15-8-4-13(2)5-9-15/h4-12H,3H2,1-2H3,(H,20,21)(H,22,23)/b17-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.364 g/mol  logS: -4.71763  SlogP: 3.24922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189659  Sterimol/B1: 2.52224  Sterimol/B2: 3.17239  Sterimol/B3: 4.17522
  Sterimol/B4: 5.34039  Sterimol/L: 20.1467 
 
 Surface and Volume Properties
  Accessible surface: 601.061  Positive charged surface: 359.118  Negative charged surface: 241.943  Volume: 314.25
  Hydrophobic surface: 469.332  Hydrophilic surface: 131.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03200655
PUBCHEM-ZINC05104049