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PUBCHEM-ZINC02013445

 MMsINC code: MMs02850566
Type: Neutral
Formula: C13H26O2
SMILES:   OC(=O)CCCCCCCCCC(C)C
InChI:   InChI=1/C13H26O2/c1-12(2)10-8-6-4-3-5-7-9-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.62605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.349 g/mol  logS: -4.94771  SlogP: 4.2379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246669  Sterimol/B1: 2.11195  Sterimol/B2: 2.52945  Sterimol/B3: 3.41805
  Sterimol/B4: 4.49139  Sterimol/L: 19.3679 
 
 Surface and Volume Properties
  Accessible surface: 527.415  Positive charged surface: 410.641  Negative charged surface: 116.773  Volume: 249.25
  Hydrophobic surface: 383.728  Hydrophilic surface: 143.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02850567
PUBCHEM-ZINC02013445