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ACROSORGANICS-ZINC00391201

 MMsINC code: MMs00007281
Type: Neutral
Formula: C5H12O2
SMILES:   OC(CCO)(C)C
InChI:   InChI=1/C5H12O2/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.8559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.149 g/mol  logS: -0.04165  SlogP: 0.1397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24211  Sterimol/B1: 2.45425  Sterimol/B2: 2.83461  Sterimol/B3: 3.62453
  Sterimol/B4: 4.22305  Sterimol/L: 9.42448 
 
 Surface and Volume Properties
  Accessible surface: 287.843  Positive charged surface: 212.43  Negative charged surface: 75.4122  Volume: 113.5
  Hydrophobic surface: 159.372  Hydrophilic surface: 128.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.