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ASINEX-ZINC04956098

 MMsINC code: MMs00412956
Type: Neutral
Formula: C12H11NO5
SMILES:   OC(=O)c1cc(cc(NC(=O)C(C)=C)c1)C(O)=O
InChI:   InChI=1/C12H11NO5/c1-6(2)10(14)13-9-4-7(11(15)16)3-8(5-9)12(17)18/h3-5H,1H2,2H3,(H,13,14)(H,15,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.222 g/mol  logS: -2.03895  SlogP: 1.5976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254942  Sterimol/B1: 2.54558  Sterimol/B2: 3.33413  Sterimol/B3: 4.07209
  Sterimol/B4: 6.35373  Sterimol/L: 13.5004 
 
 Surface and Volume Properties
  Accessible surface: 463.924  Positive charged surface: 252.755  Negative charged surface: 211.169  Volume: 218.75
  Hydrophobic surface: 195.103  Hydrophilic surface: 268.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs00412957
ASINEX-ZINC04956098