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PUBCHEM-ZINC05501086

 MMsINC code: MMs03288617
Type: Neutral
Formula: C12H23NO
SMILES:   O=C(N1CCCCC1C)C(CC)(C)C
InChI:   InChI=1/C12H23NO/c1-5-12(3,4)11(14)13-9-7-6-8-10(13)2/h10H,5-9H2,1-4H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.322 g/mol  logS: -1.86637  SlogP: 2.8236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152796  Sterimol/B1: 3.09185  Sterimol/B2: 4.06735  Sterimol/B3: 4.26934
  Sterimol/B4: 4.55514  Sterimol/L: 11.9041 
 
 Surface and Volume Properties
  Accessible surface: 410.018  Positive charged surface: 305.926  Negative charged surface: 104.092  Volume: 220.125
  Hydrophobic surface: 328.96  Hydrophilic surface: 81.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.