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PUBCHEM-ZINC06069893

 MMsINC code: MMs03522785
Type: Neutral
Formula: C11H10O6
SMILES:   O1C(O)c2c(c(OC)c(cc2C(O)=O)C)C1=O
InChI:   InChI=1/C11H10O6/c1-4-3-5(9(12)13)6-7(8(4)16-2)11(15)17-10(6)14/h3,10,14H,1-2H3,(H,12,13)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.195 g/mol  logS: -1.74745  SlogP: 0.95862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612787  Sterimol/B1: 2.22339  Sterimol/B2: 2.53885  Sterimol/B3: 3.11839
  Sterimol/B4: 7.11424  Sterimol/L: 11.0194 
 
 Surface and Volume Properties
  Accessible surface: 408.366  Positive charged surface: 268.241  Negative charged surface: 140.125  Volume: 201.75
  Hydrophobic surface: 206.842  Hydrophilic surface: 201.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03522786
PUBCHEM-ZINC06069893