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ENAMINE-ZINC00077612

 MMsINC code: MMs01223216
Type: Neutral
Formula: C6H6O6
SMILES:   OC(=O)C1(CC1C(O)=O)C(O)=O
InChI:   InChI=1/C6H6O6/c7-3(8)2-1-6(2,4(9)10)5(11)12/h2H,1H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=-8.10552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.108 g/mol  logS: 0.68381  SlogP: -0.7535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197194  Sterimol/B1: 2.29174  Sterimol/B2: 2.46558  Sterimol/B3: 3.9603
  Sterimol/B4: 5.55409  Sterimol/L: 10.3389 
 
 Surface and Volume Properties
  Accessible surface: 325.88  Positive charged surface: 172.665  Negative charged surface: 153.215  Volume: 134.25
  Hydrophobic surface: 52.0546  Hydrophilic surface: 273.8254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs01223217
ENAMINE-ZINC00077612