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PUBCHEM-ZINC01847223

 MMsINC code: MMs02824505
Type: Neutral
Formula: C6H8O7
SMILES:   OC(=O)C(CC(O)=O)(C(O)=O)CO
InChI:   InChI=1/C6H8O7/c7-2-6(4(10)11,5(12)13)1-3(8)9/h7H,1-2H2,(H,8,9)(H,10,11)(H,12,13)

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Potential Energy
Epot(MMFF94)=-8.89493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.123 g/mol  logS: 1.11152  SlogP: -1.391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.364801  Sterimol/B1: 2.79963  Sterimol/B2: 4.50009  Sterimol/B3: 4.57297
  Sterimol/B4: 4.74905  Sterimol/L: 10.3194 
 
 Surface and Volume Properties
  Accessible surface: 340.376  Positive charged surface: 205.021  Negative charged surface: 135.355  Volume: 146.5
  Hydrophobic surface: 55.4741  Hydrophilic surface: 284.9019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02824506
PUBCHEM-ZINC01847223