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PUBCHEM-ZINC05132040

 MMsINC code: MMs03206996
Type: Neutral
Formula: C7H12O7
SMILES:   O1C(C(O)C(O)CO)C(O)C(O)C1=O
InChI:   InChI=1/C7H12O7/c8-1-2(9)3(10)6-4(11)5(12)7(13)14-6/h2-6,8-12H,1H2/t2-,3-,4+,5+,6+/m1/s1

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Potential Energy
Epot(MMFF94)=80.3834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.166 g/mol  logS: 0.86515  SlogP: -3.6523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138149  Sterimol/B1: 2.7355  Sterimol/B2: 3.66521  Sterimol/B3: 3.79007
  Sterimol/B4: 4.48234  Sterimol/L: 12.3366 
 
 Surface and Volume Properties
  Accessible surface: 374.995  Positive charged surface: 259.677  Negative charged surface: 115.318  Volume: 167.875
  Hydrophobic surface: 108.525  Hydrophilic surface: 266.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03206997
PUBCHEM-ZINC05132040