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ANALYTICONDISCOVERY-ZINC04236107

 MMsINC code: MMs00031880
Type: Neutral
Formula: C14H17NO4
SMILES:   O1C2C(OCC2O)C(NC(=O)c2ccc(cc2)C)C1
InChI:   InChI=1/C14H17NO4/c1-8-2-4-9(5-3-8)14(17)15-10-6-18-13-11(16)7-19-12(10)13/h2-5,10-13,16H,6-7H2,1H3,(H,15,17)/t10-,11+,12+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.293 g/mol  logS: -2.38535  SlogP: 0.25192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450664  Sterimol/B1: 2.9684  Sterimol/B2: 3.51917  Sterimol/B3: 3.60033
  Sterimol/B4: 4.81795  Sterimol/L: 16.5011 
 
 Surface and Volume Properties
  Accessible surface: 494.474  Positive charged surface: 338.036  Negative charged surface: 156.438  Volume: 249.5
  Hydrophobic surface: 379.755  Hydrophilic surface: 114.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.