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ACROSORGANICS-ZINC00896830

 MMsINC code: MMs00008213
Type: Neutral
Formula: C5H12O
SMILES:   OCCC(C)C
InChI:   InChI=1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.72829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.15 g/mol  logS: -0.94742  SlogP: 1.0248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157419  Sterimol/B1: 2.50674  Sterimol/B2: 2.84447  Sterimol/B3: 2.93391
  Sterimol/B4: 4.27554  Sterimol/L: 9.39674 
 
 Surface and Volume Properties
  Accessible surface: 278.003  Positive charged surface: 212.451  Negative charged surface: 65.5523  Volume: 107.25
  Hydrophobic surface: 183.788  Hydrophilic surface: 94.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.