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PUBCHEM-ZINC04096457

 MMsINC code: MMs03089930
Type: Neutral
Formula: C7H6O6
SMILES:   O1C(CC(O)=O)C(=CC1=O)C(O)=O
InChI:   InChI=1/C7H6O6/c8-5(9)2-4-3(7(11)12)1-6(10)13-4/h1,4H,2H2,(H,8,9)(H,11,12)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=-15.575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.119 g/mol  logS: -0.53656  SlogP: -0.6025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914321  Sterimol/B1: 2.73006  Sterimol/B2: 3.21026  Sterimol/B3: 4.04111
  Sterimol/B4: 5.75349  Sterimol/L: 10.5229 
 
 Surface and Volume Properties
  Accessible surface: 344.433  Positive charged surface: 178.872  Negative charged surface: 165.56  Volume: 145.125
  Hydrophobic surface: 83.5805  Hydrophilic surface: 260.8525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03089931
PUBCHEM-ZINC04096457