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PUBCHEM-ZINC06035991

 MMsINC code: MMs03505735
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-/m1/s1

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Potential Energy
Epot(MMFF94)=22.0991 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: 0.422713  Sterimol/B1: 2.58243  Sterimol/B2: 3.22066  Sterimol/B3: 3.43391
  Sterimol/B4: 4.87569  Sterimol/L: 8.44982 
 
 Surface and Volume Properties
  Accessible surface: 305.828  Positive charged surface: 205.154  Negative charged surface: 100.674  Volume: 131.375
  Hydrophobic surface: 134.844  Hydrophilic surface: 170.984
 
 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


MMs03505736
PUBCHEM-ZINC06035991