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ACROSORGANICS-ZINC01592388

 MMsINC code: MMs00009686
Type: Neutral
Formula: C6H14O
SMILES:   OCCCC(C)C
InChI:   InChI=1/C6H14O/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.69333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.177 g/mol  logS: -1.46264  SlogP: 1.4149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11181  Sterimol/B1: 2.13687  Sterimol/B2: 2.57139  Sterimol/B3: 3.16199
  Sterimol/B4: 4.78677  Sterimol/L: 10.6423 
 
 Surface and Volume Properties
  Accessible surface: 311.744  Positive charged surface: 240.447  Negative charged surface: 71.2973  Volume: 126.25
  Hydrophobic surface: 214.608  Hydrophilic surface: 97.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.