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PUBCHEM-ZINC05502084

 MMsINC code: MMs03289287
Type: Neutral
Formula: C12H25NO
SMILES:   O=C(NCCCCCC)C(CC)(C)C
InChI:   InChI=1/C12H25NO/c1-5-7-8-9-10-13-11(14)12(3,4)6-2/h5-10H2,1-4H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.338 g/mol  logS: -2.96564  SlogP: 3.1191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460205  Sterimol/B1: 2.5649  Sterimol/B2: 3.62421  Sterimol/B3: 3.62498
  Sterimol/B4: 4.22872  Sterimol/L: 17.1236 
 
 Surface and Volume Properties
  Accessible surface: 481.889  Positive charged surface: 362.89  Negative charged surface: 118.999  Volume: 235.75
  Hydrophobic surface: 374.809  Hydrophilic surface: 107.08
 
 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.