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PUBCHEM-ZINC05114017

 MMsINC code: MMs03202083
Type: Ionized
Formula: C13H14NO5-
SMILES:   Oc1ccc(cc1)C(N\C(=C/C(OC)=O)\C)C(=O)[O-]
InChI:   InChI=1/C13H15NO5/c1-8(7-11(16)19-2)14-12(13(17)18)9-3-5-10(15)6-4-9/h3-7,12,14-15H,1-2H3,(H,17,18)/p-1/b8-7+/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.257 g/mol  logS: -2.00662  SlogP: -0.0549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135691  Sterimol/B1: 2.17022  Sterimol/B2: 4.23519  Sterimol/B3: 5.3601
  Sterimol/B4: 5.5561  Sterimol/L: 14.5546 
 
 Surface and Volume Properties
  Accessible surface: 488.68  Positive charged surface: 289.925  Negative charged surface: 198.755  Volume: 243
  Hydrophobic surface: 312.046  Hydrophilic surface: 176.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03202080
PUBCHEM-ZINC05114017