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PUBCHEM-ZINC06008924

MMsINC code: MMs03487343

Type: Neutral
Formula: C13H15NO4
SMILES:   O(C)c1ccc(cc1)CCNC(=O)\C=C/C(O)=O
InChI:   InChI=1/C13H15NO4/c1-18-11-4-2-10(3-5-11)8-9-14-12(15)6-7-13(16)17/h2-7H,8-9H2,1H3,(H,14,15)(H,16,17)/b7-6-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=57.2663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.266 g/mol  logS: -2.14452  SlogP: 0.99467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475141  Sterimol/B1: 2.97125  Sterimol/B2: 3.39468  Sterimol/B3: 3.6216
  Sterimol/B4: 5.26916  Sterimol/L: 16.8596 
 
 Surface and Volume Properties
  Accessible surface: 501.408  Positive charged surface: 328.519  Negative charged surface: 172.889  Volume: 239
  Hydrophobic surface: 357.231  Hydrophilic surface: 144.177
 
 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: no related molecules available.