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PUBCHEM-ZINC00363737

 MMsINC code: MMs02663257
Type: Neutral
Formula: C12H13NO5
SMILES:   O1c2cc(C(=O)C)c(NC(=O)COC)cc2OC1
InChI:   InChI=1/C12H13NO5/c1-7(14)8-3-10-11(18-6-17-10)4-9(8)13-12(15)5-16-2/h3-4H,5-6H2,1-2H3,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.238 g/mol  logS: -1.99698  SlogP: 1.2028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299319  Sterimol/B1: 2.44764  Sterimol/B2: 2.47144  Sterimol/B3: 2.90373
  Sterimol/B4: 8.20002  Sterimol/L: 13.9427 
 
 Surface and Volume Properties
  Accessible surface: 465.468  Positive charged surface: 338.25  Negative charged surface: 127.218  Volume: 224.375
  Hydrophobic surface: 329.379  Hydrophilic surface: 136.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.