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CHEMDIV-ZINC00434141

 MMsINC code: MMs00853584
Type: Neutral
Formula: C12H12O6
SMILES:   O1C(c2c(c(OC)c(OC)cc2)C1=O)CC(O)=O
InChI:   InChI=1/C12H12O6/c1-16-7-4-3-6-8(5-9(13)14)18-12(15)10(6)11(7)17-2/h3-4,8H,5H2,1-2H3,(H,13,14)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.222 g/mol  logS: -1.86753  SlogP: 1.4855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04369  Sterimol/B1: 2.22021  Sterimol/B2: 2.62622  Sterimol/B3: 3.33315
  Sterimol/B4: 6.84266  Sterimol/L: 14.1733 
 
 Surface and Volume Properties
  Accessible surface: 452.241  Positive charged surface: 316.782  Negative charged surface: 135.458  Volume: 218.875
  Hydrophobic surface: 284.608  Hydrophilic surface: 167.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00853585
CHEMDIV-ZINC00434141