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ENAMINE-ZINC05616439

 MMsINC code: MMs01628103
Type: Neutral
Formula: C13H15NO3
SMILES:   O1CCOC=C1C(=O)Nc1ccccc1CC
InChI:   InChI=1/C13H15NO3/c1-2-10-5-3-4-6-11(10)14-13(15)12-9-16-7-8-17-12/h3-6,9H,2,7-8H2,1H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.267 g/mol  logS: -2.79134  SlogP: 2.07567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405479  Sterimol/B1: 2.18034  Sterimol/B2: 2.52348  Sterimol/B3: 3.51753
  Sterimol/B4: 7.40443  Sterimol/L: 13.7938 
 
 Surface and Volume Properties
  Accessible surface: 457.432  Positive charged surface: 291.785  Negative charged surface: 165.647  Volume: 228.5
  Hydrophobic surface: 380.141  Hydrophilic surface: 77.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.