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PUBCHEM-ZINC05497747

 MMsINC code: MMs03287102
Type: Neutral
Formula: C10H21NO
SMILES:   O=C(NCCC(C)C)CC(C)C
InChI:   InChI=1/C10H21NO/c1-8(2)5-6-11-10(12)7-9(3)4/h8-9H,5-7H2,1-4H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.7966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.284 g/mol  logS: -2.5621  SlogP: 2.1948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613061  Sterimol/B1: 2.17543  Sterimol/B2: 2.76309  Sterimol/B3: 3.84355
  Sterimol/B4: 3.86664  Sterimol/L: 14.579 
 
 Surface and Volume Properties
  Accessible surface: 428.633  Positive charged surface: 324.599  Negative charged surface: 104.034  Volume: 199.625
  Hydrophobic surface: 309.318  Hydrophilic surface: 119.315
 
 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.