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ACROSORGANICS-ZINC02041060

 MMsINC code: MMs00012714
Type: Neutral
Formula: C6H14O
SMILES:   O(CCC)CCC
InChI:   InChI=1/C6H14O/c1-3-5-7-6-4-2/h3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.42716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.177 g/mol  logS: -0.79114  SlogP: 1.823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567459  Sterimol/B1: 2.21307  Sterimol/B2: 2.37521  Sterimol/B3: 2.37541
  Sterimol/B4: 2.94744  Sterimol/L: 12.0891 
 
 Surface and Volume Properties
  Accessible surface: 327.336  Positive charged surface: 263.661  Negative charged surface: 63.675  Volume: 129.625
  Hydrophobic surface: 277.261  Hydrophilic surface: 50.075
 
 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.