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PUBCHEM-ZINC05922661

 MMsINC code: MMs03444646
Type: Neutral
Formula: C6H12O3
SMILES:   OC(C(CC)C)C(O)=O
InChI:   InChI=1/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t4-,5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.159 g/mol  logS: -0.62981  SlogP: 0.478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145662  Sterimol/B1: 2.53983  Sterimol/B2: 3.37512  Sterimol/B3: 3.38658
  Sterimol/B4: 4.02614  Sterimol/L: 9.89459 
 
 Surface and Volume Properties
  Accessible surface: 307.612  Positive charged surface: 206.979  Negative charged surface: 100.633  Volume: 132.375
  Hydrophobic surface: 144.193  Hydrophilic surface: 163.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03444647
PUBCHEM-ZINC05922661