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PUBCHEM-ZINC05307633

 MMsINC code: MMs03236033
Type: Neutral
Formula: C11H21NO
SMILES:   O=C(NC1CCCC1)C(CC)CC
InChI:   InChI=1/C11H21NO/c1-3-9(4-2)11(13)12-10-7-5-6-8-10/h9-10H,3-8H2,1-2H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.295 g/mol  logS: -2.16037  SlogP: 2.4814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938954  Sterimol/B1: 2.56427  Sterimol/B2: 3.12635  Sterimol/B3: 3.44322
  Sterimol/B4: 5.37146  Sterimol/L: 13.1303 
 
 Surface and Volume Properties
  Accessible surface: 419.089  Positive charged surface: 311.053  Negative charged surface: 108.036  Volume: 208.75
  Hydrophobic surface: 345.436  Hydrophilic surface: 73.653
 
 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.