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PUBCHEM-ZINC05852264

 MMsINC code: MMs03417506
Type: Neutral
Formula: C10H21NO
SMILES:   O=C(NCC)C(CC(C)C)(C)C
InChI:   InChI=1/C10H21NO/c1-6-11-9(12)10(4,5)7-8(2)3/h8H,6-7H2,1-5H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.284 g/mol  logS: -2.24865  SlogP: 2.1948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169001  Sterimol/B1: 3.02054  Sterimol/B2: 3.52735  Sterimol/B3: 3.73823
  Sterimol/B4: 5.39913  Sterimol/L: 11.9932 
 
 Surface and Volume Properties
  Accessible surface: 401.791  Positive charged surface: 292.38  Negative charged surface: 109.411  Volume: 197.75
  Hydrophobic surface: 291.467  Hydrophilic surface: 110.324
 
 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.