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PUBCHEM-ZINC00393237

 MMsINC code: MMs02672496
Type: Neutral
Formula: C5H12O2
SMILES:   OC(C(CO)C)C
InChI:   InChI=1/C5H12O2/c1-4(3-6)5(2)7/h4-7H,3H2,1-2H3/t4-,5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.9559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.149 g/mol  logS: 0.08379  SlogP: -0.0044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171517  Sterimol/B1: 2.31186  Sterimol/B2: 2.81819  Sterimol/B3: 2.92025
  Sterimol/B4: 4.98715  Sterimol/L: 8.54759 
 
 Surface and Volume Properties
  Accessible surface: 290.425  Positive charged surface: 220.655  Negative charged surface: 69.7701  Volume: 115.375
  Hydrophobic surface: 158.325  Hydrophilic surface: 132.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.