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ENAMINE-ZINC04564720

 MMsINC code: MMs01548291
Type: Neutral
Formula: C17H20N2O5
SMILES:   O1CCN(CC1)C(=O)COC(=O)/C(/NC(=O)C)=C\c1ccccc1
InChI:   InChI=1/C17H20N2O5/c1-13(20)18-15(11-14-5-3-2-4-6-14)17(22)24-12-16(21)19-7-9-23-10-8-19/h2-6,11H,7-10,12H2,1H3,(H,18,20)/b15-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.356 g/mol  logS: -2.87597  SlogP: 0.5656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266828  Sterimol/B1: 2.08144  Sterimol/B2: 3.20208  Sterimol/B3: 3.4528
  Sterimol/B4: 7.49262  Sterimol/L: 17.9585 
 
 Surface and Volume Properties
  Accessible surface: 585.437  Positive charged surface: 389.817  Negative charged surface: 195.62  Volume: 311.125
  Hydrophobic surface: 471.106  Hydrophilic surface: 114.331
 
 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.