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ACROSORGANICS-ZINC02034637

 MMsINC code: MMs00012544
Type: Neutral
Formula: C6H14O
SMILES:   OCCC(CC)C
InChI:   InChI=1/C6H14O/c1-3-6(2)4-5-7/h6-7H,3-5H2,1-2H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.9431 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: 0.129231  Sterimol/B1: 2.5688  Sterimol/B2: 3.12303  Sterimol/B3: 3.20995
  Sterimol/B4: 3.64768  Sterimol/L: 10.657 
 
 Surface and Volume Properties
  Accessible surface: 305.771  Positive charged surface: 233.706  Negative charged surface: 72.0642  Volume: 125.75
  Hydrophobic surface: 212.478  Hydrophilic surface: 93.293
 
 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.