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PUBCHEM-ZINC01847871

 MMsINC code: MMs02824688
Type: Neutral
Formula: C12H24O2
SMILES:   O(C(=O)CCCCCC)CCC(C)C
InChI:   InChI=1/C12H24O2/c1-4-5-6-7-8-12(13)14-10-9-11(2)3/h11H,4-10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.76977 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: 0.0244703  Sterimol/B1: 2.76552  Sterimol/B2: 2.9938  Sterimol/B3: 3.17212
  Sterimol/B4: 3.62226  Sterimol/L: 18.3552 
 
 Surface and Volume Properties
  Accessible surface: 504.076  Positive charged surface: 388.472  Negative charged surface: 115.604  Volume: 233.75
  Hydrophobic surface: 401.408  Hydrophilic surface: 102.668
 
 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.