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ENAMINE-ZINC04863680

 MMsINC code: MMs01558366
Type: Neutral
Formula: C13H16N2O3
SMILES:   O1c2cc(ccc2OC1)CC\C(=N/NC(=O)C)\C
InChI:   InChI=1/C13H16N2O3/c1-9(14-15-10(2)16)3-4-11-5-6-12-13(7-11)18-8-17-12/h5-7H,3-4,8H2,1-2H3,(H,15,16)/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.282 g/mol  logS: -1.98226  SlogP: 1.85987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246232  Sterimol/B1: 2.12312  Sterimol/B2: 2.72788  Sterimol/B3: 2.97541
  Sterimol/B4: 6.23665  Sterimol/L: 17.1488 
 
 Surface and Volume Properties
  Accessible surface: 497.437  Positive charged surface: 315.548  Negative charged surface: 181.889  Volume: 240.75
  Hydrophobic surface: 371.525  Hydrophilic surface: 125.912
 
 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.