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ENAMINE-ZINC05681895

 MMsINC code: MMs01632621
Type: Neutral
Formula: C12H15NO3
SMILES:   O(C)c1cc(NC(=O)C2CC2)cc(OC)c1
InChI:   InChI=1/C12H15NO3/c1-15-10-5-9(6-11(7-10)16-2)13-12(14)8-3-4-8/h5-8H,3-4H2,1-2H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.256 g/mol  logS: -1.99659  SlogP: 2.0523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377437  Sterimol/B1: 2.40098  Sterimol/B2: 2.97321  Sterimol/B3: 3.13
  Sterimol/B4: 7.07878  Sterimol/L: 13.7089 
 
 Surface and Volume Properties
  Accessible surface: 464.014  Positive charged surface: 341.285  Negative charged surface: 122.729  Volume: 219
  Hydrophobic surface: 358.367  Hydrophilic surface: 105.647
 
 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.