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ACROSORGANICS-ZINC02041291

 MMsINC code: MMs00012768
Type: Neutral
Formula: C5H12O
SMILES:   OCC(C)(C)C
InChI:   InChI=1/C5H12O/c1-5(2,3)4-6/h6H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.6832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.15 g/mol  logS: -0.32052  SlogP: 1.0248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.658134  Sterimol/B1: 2.25067  Sterimol/B2: 2.36609  Sterimol/B3: 4.00697
  Sterimol/B4: 4.88273  Sterimol/L: 8.1757 
 
 Surface and Volume Properties
  Accessible surface: 273.849  Positive charged surface: 205.223  Negative charged surface: 68.6257  Volume: 108.125
  Hydrophobic surface: 172.518  Hydrophilic surface: 101.331
 
 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.