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PUBCHEM-ZINC00472864

 MMsINC code: MMs02688057
Type: Neutral
Formula: C12H11NO5
SMILES:   O(C(=O)c1cc(NC(=O)\C=C\C(O)=O)ccc1)C
InChI:   InChI=1/C12H11NO5/c1-18-12(17)8-3-2-4-9(7-8)13-10(14)5-6-11(15)16/h2-7H,1H3,(H,13,14)(H,15,16)/b6-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4688 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: 0.0130763  Sterimol/B1: 2.17015  Sterimol/B2: 2.46993  Sterimol/B3: 2.5422
  Sterimol/B4: 7.26434  Sterimol/L: 16.1514 
 
 Surface and Volume Properties
  Accessible surface: 477.702  Positive charged surface: 287.083  Negative charged surface: 190.619  Volume: 222.75
  Hydrophobic surface: 286.808  Hydrophilic surface: 190.894
 
 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


MMs02688058
PUBCHEM-ZINC00472864