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PUBCHEM-ZINC05758401

 MMsINC code: MMs03372913
Type: Neutral
Formula: C12H24O2
SMILES:   O1CC1COCCCCCCC(C)C
InChI:   InChI=1/C12H24O2/c1-11(2)7-5-3-4-6-8-13-9-12-10-14-12/h11-12H,3-10H2,1-2H3/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.322 g/mol  logS: -3.64496  SlogP: 3.0083  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0268371  Sterimol/B1: 2.11614  Sterimol/B2: 2.54018  Sterimol/B3: 3.38391
  Sterimol/B4: 4.54882  Sterimol/L: 18.3275 
 
 Surface and Volume Properties
  Accessible surface: 504.398  Positive charged surface: 377.681  Negative charged surface: 126.717  Volume: 233.75
  Hydrophobic surface: 426.163  Hydrophilic surface: 78.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.