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ACROSORGANICS-ZINC02040993

 MMsINC code: MMs00012705
Type: Neutral
Formula: C5H12O
SMILES:   OCC(CC)C
InChI:   InChI=1/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.00189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.15 g/mol  logS: -0.63397  SlogP: 1.0248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167579  Sterimol/B1: 2.6833  Sterimol/B2: 3.08682  Sterimol/B3: 3.10175
  Sterimol/B4: 3.69564  Sterimol/L: 9.38186 
 
 Surface and Volume Properties
  Accessible surface: 276.681  Positive charged surface: 212.814  Negative charged surface: 63.8665  Volume: 107.75
  Hydrophobic surface: 185.672  Hydrophilic surface: 91.009
 
 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.