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PUBCHEM-ZINC06020271

 MMsINC code: MMs03495324
Type: Neutral
Formula: C6H12O3
SMILES:   OC(C(C(O)=O)(C)C)C
InChI:   InChI=1/C6H12O3/c1-4(7)6(2,3)5(8)9/h4,7H,1-3H3,(H,8,9)/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.159 g/mol  logS: 0.00349  SlogP: 0.478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.42262  Sterimol/B1: 2.58137  Sterimol/B2: 3.22081  Sterimol/B3: 3.43371
  Sterimol/B4: 4.87607  Sterimol/L: 8.44995 
 
 Surface and Volume Properties
  Accessible surface: 304.224  Positive charged surface: 203.969  Negative charged surface: 100.255  Volume: 131.375
  Hydrophobic surface: 133.984  Hydrophilic surface: 170.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03495325
PUBCHEM-ZINC06020271