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PUBCHEM-ZINC05768262

 MMsINC code: MMs03380783
Type: Neutral
Formula: C13H26O2
SMILES:   O(C(=O)CC)CCCCCCCC(C)C
InChI:   InChI=1/C13H26O2/c1-4-13(14)15-11-9-7-5-6-8-10-12(2)3/h12H,4-11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.7629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.349 g/mol  logS: -4.34336  SlogP: 3.9362  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.022199  Sterimol/B1: 2.91283  Sterimol/B2: 3.00074  Sterimol/B3: 3.03235
  Sterimol/B4: 3.64178  Sterimol/L: 19.6069 
 
 Surface and Volume Properties
  Accessible surface: 530.972  Positive charged surface: 415.103  Negative charged surface: 115.87  Volume: 250.75
  Hydrophobic surface: 431.961  Hydrophilic surface: 99.011
 
 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.