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MAYBRIDGE-ZINC00366930

 MMsINC code: MMs02147490
Type: Neutral
Formula: C12H13NO4
SMILES:   OC(=O)CCC(=O)c1cc(NC(=O)C)ccc1
InChI:   InChI=1/C12H13NO4/c1-8(14)13-10-4-2-3-9(7-10)11(15)5-6-12(16)17/h2-4,7H,5-6H2,1H3,(H,13,14)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.239 g/mol  logS: -1.65892  SlogP: 1.6925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161013  Sterimol/B1: 2.45857  Sterimol/B2: 2.57379  Sterimol/B3: 2.59216
  Sterimol/B4: 6.77229  Sterimol/L: 15.7842 
 
 Surface and Volume Properties
  Accessible surface: 462.313  Positive charged surface: 276.073  Negative charged surface: 186.24  Volume: 218.125
  Hydrophobic surface: 276.017  Hydrophilic surface: 186.296
 
 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


MMs02147491
MAYBRIDGE-ZINC00366930