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PUBCHEM-ZINC00463053

 MMsINC code: MMs02687386
Type: Neutral
Formula: C19H19NO4
SMILES:   O(C)c1ccc(cc1)\C=C(/NC(=O)c1ccc(cc1)C)\C(OC)=O
InChI:   InChI=1/C19H19NO4/c1-13-4-8-15(9-5-13)18(21)20-17(19(22)24-3)12-14-6-10-16(23-2)11-7-14/h4-12H,1-3H3,(H,20,21)/b17-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.364 g/mol  logS: -4.80275  SlogP: 2.94752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295132  Sterimol/B1: 3.07613  Sterimol/B2: 3.89502  Sterimol/B3: 3.96122
  Sterimol/B4: 5.40943  Sterimol/L: 19.3085 
 
 Surface and Volume Properties
  Accessible surface: 589.737  Positive charged surface: 388.213  Negative charged surface: 201.524  Volume: 317.5
  Hydrophobic surface: 523.46  Hydrophilic surface: 66.277
 
 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.