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CHEMBLOCK-ZINC04739179

MMsINC code: MMs00575313

Type: Neutral
Formula: C15H19NO4
SMILES:   O1CCOc2cc(NC(=O)CCC)c(cc12)C(=O)CC
InChI:   InChI=1/C15H19NO4/c1-3-5-15(18)16-11-9-14-13(19-6-7-20-14)8-10(11)12(17)4-2/h8-9H,3-7H2,1-2H3,(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=68.2234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.32 g/mol  logS: -3.07496  SlogP: 2.7891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370418  Sterimol/B1: 2.85512  Sterimol/B2: 3.13016  Sterimol/B3: 4.72219
  Sterimol/B4: 8.12122  Sterimol/L: 15.0955 
 
 Surface and Volume Properties
  Accessible surface: 529.085  Positive charged surface: 397.524  Negative charged surface: 131.561  Volume: 266.125
  Hydrophobic surface: 408.354  Hydrophilic surface: 120.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.