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NCID-ZINC01762916

 MMsINC code: MMs02368249
Type: Ionized
Formula: C7H11O4-
SMILES:   O1C(C(=O)[O-])C(OC1(C)C)C
InChI:   InChI=1/C7H12O4/c1-4-5(6(8)9)11-7(2,3)10-4/h4-5H,1-3H3,(H,8,9)/p-1/t4-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=36.4008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.161 g/mol  logS: -1.31854  SlogP: -0.7237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.326019  Sterimol/B1: 2.36149  Sterimol/B2: 3.49081  Sterimol/B3: 3.63921
  Sterimol/B4: 5.99907  Sterimol/L: 8.8055 
 
 Surface and Volume Properties
  Accessible surface: 342.212  Positive charged surface: 201.689  Negative charged surface: 140.524  Volume: 147.25
  Hydrophobic surface: 180.882  Hydrophilic surface: 161.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02368248
NCID-ZINC01762916