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ACROSORGANICS-ZINC01687155

 MMsINC code: MMs00010948
Type: Neutral
Formula: C4H10O
SMILES:   OCC(C)C
InChI:   InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.78353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 74.123 g/mol  logS: -0.11875  SlogP: 0.6347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23067  Sterimol/B1: 2.1052  Sterimol/B2: 2.6289  Sterimol/B3: 3.08243
  Sterimol/B4: 4.80368  Sterimol/L: 8.16661 
 
 Surface and Volume Properties
  Accessible surface: 254.042  Positive charged surface: 194.24  Negative charged surface: 59.8019  Volume: 90.875
  Hydrophobic surface: 161.286  Hydrophilic surface: 92.756
 
 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.