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NCID-ZINC01652181

 MMsINC code: MMs02291458
Type: Neutral
Formula: C11H22O2
SMILES:   O(CC(CCCCC)CCC)C=O
InChI:   InChI=1/C11H22O2/c1-3-5-6-8-11(7-4-2)9-13-10-12/h10-11H,3-9H2,1-2H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.295 g/mol  logS: -3.71706  SlogP: 3.156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549565  Sterimol/B1: 2.7497  Sterimol/B2: 3.06875  Sterimol/B3: 4.41447
  Sterimol/B4: 4.85039  Sterimol/L: 14.7217 
 
 Surface and Volume Properties
  Accessible surface: 459.05  Positive charged surface: 346.355  Negative charged surface: 112.695  Volume: 216.25
  Hydrophobic surface: 338.299  Hydrophilic surface: 120.751
 
 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.