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PUBCHEM-ZINC03172314

 MMsINC code: MMs03004903
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)=17.3474 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: 0.151391  Sterimol/B1: 2.57477  Sterimol/B2: 3.17485  Sterimol/B3: 3.41187
  Sterimol/B4: 3.46813  Sterimol/L: 9.71762 
 
 Surface and Volume Properties
  Accessible surface: 291.136  Positive charged surface: 214.217  Negative charged surface: 76.9185  Volume: 116.25
  Hydrophobic surface: 169.755  Hydrophilic surface: 121.381
 
 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.