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CHEMBRIDGE-ZINC03870192

 MMsINC code: MMs00755149
Type: Ionized
Formula: C7H11O6-
SMILES:   OC1C(O)CC(O)(CC1O)C(=O)[O-]
InChI:   InChI=1/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/p-1/t3-,4+,5+,7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.159 g/mol  logS: 0.41095  SlogP: -3.6561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221079  Sterimol/B1: 3.18593  Sterimol/B2: 3.22502  Sterimol/B3: 3.64276
  Sterimol/B4: 5.49646  Sterimol/L: 10.1427 
 
 Surface and Volume Properties
  Accessible surface: 335.481  Positive charged surface: 201.342  Negative charged surface: 134.139  Volume: 155
  Hydrophobic surface: 106.686  Hydrophilic surface: 228.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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:


MMs00755148
CHEMBRIDGE-ZINC03870192