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ACROSORGANICS-ZINC02013201

 MMsINC code: MMs00012316
Type: Neutral
Formula: C6H14O
SMILES:   OC(CCC)CC
InChI:   InChI=1/C6H14O/c1-3-5-6(7)4-2/h6-7H,3-5H2,1-2H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.03354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.177 g/mol  logS: -0.96118  SlogP: 1.5574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113144  Sterimol/B1: 2.83962  Sterimol/B2: 2.87704  Sterimol/B3: 3.04164
  Sterimol/B4: 3.5995  Sterimol/L: 10.9234 
 
 Surface and Volume Properties
  Accessible surface: 310.212  Positive charged surface: 234.759  Negative charged surface: 75.4531  Volume: 126.25
  Hydrophobic surface: 227.302  Hydrophilic surface: 82.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.