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ACROSORGANICS-ZINC01680021

 MMsINC code: MMs00010701
Type: Neutral
Formula: C4H10O
SMILES:   OC(C)(C)C
InChI:   InChI=1/C4H10O/c1-4(2,3)5/h5H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.98069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 74.123 g/mol  logS: -0.36963  SlogP: 0.7772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.588722  Sterimol/B1: 2.37487  Sterimol/B2: 2.54931  Sterimol/B3: 3.82817
  Sterimol/B4: 4.87437  Sterimol/L: 6.64857 
 
 Surface and Volume Properties
  Accessible surface: 250.208  Positive charged surface: 171.791  Negative charged surface: 78.417  Volume: 90.375
  Hydrophobic surface: 147.945  Hydrophilic surface: 102.263
 
 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.