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MAYBRIDGE-ZINC00134025

 MMsINC code: MMs02137925
Type: Neutral
Formula: C10H11NO4
SMILES:   O(C)c1cc(C(O)=O)c(NC(=O)C)cc1
InChI:   InChI=1/C10H11NO4/c1-6(12)11-9-4-3-7(15-2)5-8(9)10(13)14/h3-5H,1-2H3,(H,11,12)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.201 g/mol  logS: -1.61411  SlogP: 1.3518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231609  Sterimol/B1: 2.2849  Sterimol/B2: 2.52052  Sterimol/B3: 2.56748
  Sterimol/B4: 7.02709  Sterimol/L: 12.8982 
 
 Surface and Volume Properties
  Accessible surface: 399.754  Positive charged surface: 268.029  Negative charged surface: 131.725  Volume: 188.25
  Hydrophobic surface: 263.824  Hydrophilic surface: 135.93
 
 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


MMs02137926
MAYBRIDGE-ZINC00134025