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PUBCHEM-ZINC04521621

 MMsINC code: MMs03127861
Type: Neutral
Formula: C7H12O5
SMILES:   O1C(OCC1C(O)C(O)=O)(C)C
InChI:   InChI=1/C7H12O5/c1-7(2)11-3-4(12-7)5(8)6(9)10/h4-5,8H,3H2,1-2H3,(H,9,10)/t4-,5+/m0/s1

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Potential Energy
Epot(MMFF94)=31.9912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.168 g/mol  logS: -0.52834  SlogP: -0.4166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271711  Sterimol/B1: 2.35166  Sterimol/B2: 3.2532  Sterimol/B3: 4.07178
  Sterimol/B4: 4.96018  Sterimol/L: 9.79299 
 
 Surface and Volume Properties
  Accessible surface: 354.691  Positive charged surface: 234.515  Negative charged surface: 120.176  Volume: 158
  Hydrophobic surface: 171.306  Hydrophilic surface: 183.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03127862
PUBCHEM-ZINC04521621