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PUBCHEM-ZINC05768258

 MMsINC code: MMs03380782
Type: Neutral
Formula: C12H24O2
SMILES:   O(C(=O)CC)CCCCCCC(C)C
InChI:   InChI=1/C12H24O2/c1-4-12(13)14-10-8-6-5-7-9-11(2)3/h11H,4-10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.73655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.322 g/mol  logS: -3.82814  SlogP: 3.5461  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.025608  Sterimol/B1: 2.84309  Sterimol/B2: 3.08718  Sterimol/B3: 3.18969
  Sterimol/B4: 3.44552  Sterimol/L: 18.3653 
 
 Surface and Volume Properties
  Accessible surface: 502.179  Positive charged surface: 388.574  Negative charged surface: 113.605  Volume: 231.625
  Hydrophobic surface: 402.039  Hydrophilic surface: 100.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.