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CHEMBRIDGE-ZINC04579535

 MMsINC code: MMs00772112
Type: Neutral
Formula: C12H11NO5
SMILES:   O(C(=O)c1ccc(NC(=O)\C=C/C(O)=O)cc1)C
InChI:   InChI=1/C12H11NO5/c1-18-12(17)8-2-4-9(5-3-8)13-10(14)6-7-11(15)16/h2-7H,1H3,(H,13,14)(H,15,16)/b7-6-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.222 g/mol  logS: -2.47036  SlogP: 1.0525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516563  Sterimol/B1: 2.71157  Sterimol/B2: 3.71005  Sterimol/B3: 3.71263
  Sterimol/B4: 4.18284  Sterimol/L: 15.5796 
 
 Surface and Volume Properties
  Accessible surface: 472.254  Positive charged surface: 293.689  Negative charged surface: 178.565  Volume: 221
  Hydrophobic surface: 304.051  Hydrophilic surface: 168.203
 
 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


MMs00772113
CHEMBRIDGE-ZINC04579535