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PUBCHEM-ZINC06483314

 MMsINC code: MMs03759695
Type: Neutral
Formula: C7H12O7
SMILES:   O1C(C(O)=O)C(OC)C(O)C(O)C1O
InChI:   InChI=1/C7H12O7/c1-13-4-2(8)3(9)7(12)14-5(4)6(10)11/h2-5,7-9,12H,1H3,(H,10,11)/t2-,3-,4+,5-,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.166 g/mol  logS: 0.70639  SlogP: -2.475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.317535  Sterimol/B1: 2.63377  Sterimol/B2: 2.63784  Sterimol/B3: 4.79684
  Sterimol/B4: 5.05044  Sterimol/L: 9.49867 
 
 Surface and Volume Properties
  Accessible surface: 368.406  Positive charged surface: 275.373  Negative charged surface: 93.0324  Volume: 166
  Hydrophobic surface: 141.633  Hydrophilic surface: 226.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs03759696
PUBCHEM-ZINC06483314