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PUBCHEM-ZINC05330735

 MMsINC code: MMs03241322
Type: Neutral
Formula: C11H13NO4
SMILES:   OC(=O)CN(CC(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C11H13NO4/c1-8-2-4-9(5-3-8)12(6-10(13)14)7-11(15)16/h2-5H,6-7H2,1H3,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.228 g/mol  logS: -1.77789  SlogP: 0.97062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989862  Sterimol/B1: 3.36271  Sterimol/B2: 3.36644  Sterimol/B3: 5.23147
  Sterimol/B4: 5.23429  Sterimol/L: 11.0626 
 
 Surface and Volume Properties
  Accessible surface: 432.777  Positive charged surface: 255.01  Negative charged surface: 177.766  Volume: 207.375
  Hydrophobic surface: 241.701  Hydrophilic surface: 191.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03241323
PUBCHEM-ZINC05330735