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ENAMINE-ZINC03515587

 MMsINC code: MMs01485884
Type: Neutral
Formula: C16H19NO5
SMILES:   O1CCOC=C1C(OCC(=O)NCCCc1ccccc1)=O
InChI:   InChI=1/C16H19NO5/c18-15(12-22-16(19)14-11-20-9-10-21-14)17-8-4-7-13-5-2-1-3-6-13/h1-3,5-6,11H,4,7-10,12H2,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.33 g/mol  logS: -2.7311  SlogP: 1.16677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272964  Sterimol/B1: 3.1482  Sterimol/B2: 3.54679  Sterimol/B3: 3.83077
  Sterimol/B4: 4.18073  Sterimol/L: 20.7355 
 
 Surface and Volume Properties
  Accessible surface: 594.506  Positive charged surface: 395.045  Negative charged surface: 199.461  Volume: 289.75
  Hydrophobic surface: 476.289  Hydrophilic surface: 118.217
 
 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.