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AURORAFEINCHEMIE-ZINC04026626

 MMsINC code: MMs00461787
Type: Neutral
Formula: C14H26O2
SMILES:   O1CCCCCCCCCCCC(C)C1=O
InChI:   InChI=1/C14H26O2/c1-13-11-9-7-5-3-2-4-6-8-10-12-16-14(13)15/h13H,2-12H2,1H3/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.36 g/mol  logS: -4.44309  SlogP: 4.0803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123921  Sterimol/B1: 2.76609  Sterimol/B2: 3.40769  Sterimol/B3: 4.45107
  Sterimol/B4: 6.47526  Sterimol/L: 12.035 
 
 Surface and Volume Properties
  Accessible surface: 453.164  Positive charged surface: 353.048  Negative charged surface: 100.116  Volume: 255.75
  Hydrophobic surface: 408.464  Hydrophilic surface: 44.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.