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PUBCHEM-ZINC06636252

 MMsINC code: MMs03832491
Type: Neutral
Formula: C14H17NO4
SMILES:   O(CCC)c1ccc(cc1)\C=C(/NC(=O)C)\C(O)=O
InChI:   InChI=1/C14H17NO4/c1-3-8-19-12-6-4-11(5-7-12)9-13(14(17)18)15-10(2)16/h4-7,9H,3,8H2,1-2H3,(H,15,16)(H,17,18)/b13-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.293 g/mol  logS: -2.68494  SlogP: 2.037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266695  Sterimol/B1: 2.75217  Sterimol/B2: 2.97236  Sterimol/B3: 4.31079
  Sterimol/B4: 6.17468  Sterimol/L: 15.9985 
 
 Surface and Volume Properties
  Accessible surface: 518.301  Positive charged surface: 321.486  Negative charged surface: 196.815  Volume: 253.75
  Hydrophobic surface: 359.862  Hydrophilic surface: 158.439
 
 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


MMs03832492
PUBCHEM-ZINC06636252