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PUBCHEM-ZINC03172324

 MMsINC code: MMs03004904
Type: Neutral
Formula: C5H12O2
SMILES:   OC(C(O)C)CC
InChI:   InChI=1/C5H12O2/c1-3-5(7)4(2)6/h4-7H,3H2,1-2H3/t4-,5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.4889 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: 0.179826  Sterimol/B1: 2.67246  Sterimol/B2: 2.74693  Sterimol/B3: 3.27614
  Sterimol/B4: 3.44846  Sterimol/L: 9.71932 
 
 Surface and Volume Properties
  Accessible surface: 289.601  Positive charged surface: 215.24  Negative charged surface: 74.3605  Volume: 116
  Hydrophobic surface: 170.694  Hydrophilic surface: 118.907
 
 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.