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PUBCHEM-ZINC05922123

 MMsINC code: MMs03444401
Type: Neutral
Formula: C12H24O
SMILES:   O=CCCC(CCCC(CC)C)C
InChI:   InChI=1/C12H24O/c1-4-11(2)7-5-8-12(3)9-6-10-13/h10-12H,4-9H2,1-3H3/t11-,12+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.323 g/mol  logS: -4.4692  SlogP: 3.818  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0692225  Sterimol/B1: 2.85013  Sterimol/B2: 3.3844  Sterimol/B3: 3.39377
  Sterimol/B4: 3.79196  Sterimol/L: 16.2298 
 
 Surface and Volume Properties
  Accessible surface: 461.411  Positive charged surface: 338.303  Negative charged surface: 123.109  Volume: 224.5
  Hydrophobic surface: 336.002  Hydrophilic surface: 125.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.