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ACROSORGANICS-ZINC01622055

 MMsINC code: MMs00009938
Type: Neutral
Formula: C4H10O
SMILES:   OC(CC)C
InChI:   InChI=1/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.76297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 74.123 g/mol  logS: -0.24419  SlogP: 0.7772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172891  Sterimol/B1: 2.70379  Sterimol/B2: 2.87663  Sterimol/B3: 3.13143
  Sterimol/B4: 3.33321  Sterimol/L: 8.42356 
 
 Surface and Volume Properties
  Accessible surface: 254.489  Positive charged surface: 189.755  Negative charged surface: 64.7348  Volume: 90
  Hydrophobic surface: 166.6  Hydrophilic surface: 87.889
 
 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.