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ACROSORGANICS-ZINC04262010

 MMsINC code: MMs00017103
Type: Neutral
Formula: C13H26O
SMILES:   O(C)C1CCCCCCCCCCC1
InChI:   InChI=1/C13H26O/c1-14-13-11-9-7-5-3-2-4-6-8-10-12-13/h13H,2-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.35 g/mol  logS: -4.29564  SlogP: 4.3061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.319764  Sterimol/B1: 2.48932  Sterimol/B2: 4.88072  Sterimol/B3: 5.02433
  Sterimol/B4: 5.25442  Sterimol/L: 10.3296 
 
 Surface and Volume Properties
  Accessible surface: 416.942  Positive charged surface: 343.445  Negative charged surface: 73.4976  Volume: 234.125
  Hydrophobic surface: 416.373  Hydrophilic surface: 0.56900000000002
 
 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.