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ACROSORGANICS-ZINC00388353

 MMsINC code: MMs00006971
Type: Neutral
Formula: C5H12O2
SMILES:   OC(CC(O)C)C
InChI:   InChI=1/C5H12O2/c1-4(6)3-5(2)7/h4-7H,3H2,1-2H3/t4-,5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.149 g/mol  logS: -0.04165  SlogP: 0.1381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115003  Sterimol/B1: 2.43772  Sterimol/B2: 2.68051  Sterimol/B3: 2.8871
  Sterimol/B4: 3.9218  Sterimol/L: 9.74119 
 
 Surface and Volume Properties
  Accessible surface: 296.998  Positive charged surface: 227.259  Negative charged surface: 69.739  Volume: 113.875
  Hydrophobic surface: 172.137  Hydrophilic surface: 124.861
 
 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.