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CHEMDIV-ZINC00434141

 MMsINC code: MMs00853585
Type: Ionized
Formula: C12H11O6-
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)/p-1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.214 g/mol  logS: -2.12798  SlogP: 0.1508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556624  Sterimol/B1: 2.25912  Sterimol/B2: 2.77151  Sterimol/B3: 3.24605
  Sterimol/B4: 6.70994  Sterimol/L: 13.7336 
 
 Surface and Volume Properties
  Accessible surface: 439.87  Positive charged surface: 280.926  Negative charged surface: 158.944  Volume: 218.125
  Hydrophobic surface: 271.973  Hydrophilic surface: 167.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00853584
CHEMDIV-ZINC00434141