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PUBCHEM-ZINC05591437

 MMsINC code: MMs03315989
Type: Neutral
Formula: C10H21NO
SMILES:   O=C(N(CC)CC)C(CCC)C
InChI:   InChI=1/C10H21NO/c1-5-8-9(4)10(12)11(6-2)7-3/h9H,5-8H2,1-4H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.284 g/mol  logS: -1.75288  SlogP: 2.291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143236  Sterimol/B1: 2.68344  Sterimol/B2: 3.66689  Sterimol/B3: 4.17225
  Sterimol/B4: 5.06939  Sterimol/L: 12.6173 
 
 Surface and Volume Properties
  Accessible surface: 410.583  Positive charged surface: 303.057  Negative charged surface: 107.526  Volume: 202.75
  Hydrophobic surface: 306.776  Hydrophilic surface: 103.807
 
 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.