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ENAMINE-ZINC03445966

 MMsINC code: MMs01447412
Type: Tautomer
Formula: C11H15NO3
SMILES:   OC(=O)c1[nH]c(C)c(C(=O)C(C)C)c1C
InChI:   InChI=1/C11H15NO3/c1-5(2)10(13)8-6(3)9(11(14)15)12-7(8)4/h5,12H,1-4H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.245 g/mol  logS: -1.14009  SlogP: 2.16844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861197  Sterimol/B1: 1.98955  Sterimol/B2: 3.05637  Sterimol/B3: 3.64656
  Sterimol/B4: 7.09793  Sterimol/L: 12.7333 
 
 Surface and Volume Properties
  Accessible surface: 416.415  Positive charged surface: 252.397  Negative charged surface: 164.018  Volume: 206.75
  Hydrophobic surface: 225.521  Hydrophilic surface: 190.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs01447411
ENAMINE-ZINC03445966