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MDPI-ZINC02043257

 MMsINC code: MMs02176236
Type: Neutral
Formula: C7H12O4
SMILES:   OC(=O)C(CC(O)=O)(CC)C
InChI:   InChI=1/C7H12O4/c1-3-7(2,6(10)11)4-5(8)9/h3-4H2,1-2H3,(H,8,9)(H,10,11)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=19.3148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.169 g/mol  logS: -0.26482  SlogP: 0.962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.348118  Sterimol/B1: 2.32218  Sterimol/B2: 2.94706  Sterimol/B3: 3.93583
  Sterimol/B4: 6.09401  Sterimol/L: 10.2719 
 
 Surface and Volume Properties
  Accessible surface: 327.699  Positive charged surface: 202.528  Negative charged surface: 125.171  Volume: 148.25
  Hydrophobic surface: 133.984  Hydrophilic surface: 193.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02176237
MDPI-ZINC02043257