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FRINTON-ZINC02584503

 MMsINC code: MMs01728060
Type: Neutral
Formula: C7H16O
SMILES:   O(C(CCC)C)CC
InChI:   InChI=1/C7H16O/c1-4-6-7(3)8-5-2/h7H,4-6H2,1-3H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.81067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.204 g/mol  logS: -1.4318  SlogP: 2.2115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110349  Sterimol/B1: 2.65567  Sterimol/B2: 2.77855  Sterimol/B3: 3.02362
  Sterimol/B4: 5.51579  Sterimol/L: 10.7225 
 
 Surface and Volume Properties
  Accessible surface: 347.4  Positive charged surface: 266.103  Negative charged surface: 81.2969  Volume: 146.875
  Hydrophobic surface: 273.741  Hydrophilic surface: 73.659
 
 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.