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PUBCHEM-ZINC03620797

 MMsINC code: MMs03024192
Type: Neutral
Formula: C12H17NO2
SMILES:   O(C(=O)c1ccc(N)cc1)CCC(C)C
InChI:   InChI=1/C12H17NO2/c1-9(2)7-8-15-12(14)10-3-5-11(13)6-4-10/h3-6,9H,7-8,13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.273 g/mol  logS: -3.04691  SlogP: 2.4717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265496  Sterimol/B1: 2.42096  Sterimol/B2: 2.65103  Sterimol/B3: 3.61323
  Sterimol/B4: 5.11797  Sterimol/L: 15.6463 
 
 Surface and Volume Properties
  Accessible surface: 458.895  Positive charged surface: 310.127  Negative charged surface: 148.768  Volume: 217.25
  Hydrophobic surface: 318.616  Hydrophilic surface: 140.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.