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PUBCHEM-ZINC01714057

 MMsINC code: MMs02819167
Type: Ionized
Formula: C11H11O5-
SMILES:   O1C(C1C(=O)[O-])c1cc(OC)c(OC)cc1
InChI:   InChI=1/C11H12O5/c1-14-7-4-3-6(5-8(7)15-2)9-10(16-9)11(12)13/h3-5,9-10H,1-2H3,(H,12,13)/p-1/t9-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.204 g/mol  logS: -2.00697  SlogP: -0.0109  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0992656  Sterimol/B1: 3.6075  Sterimol/B2: 3.64702  Sterimol/B3: 3.89794
  Sterimol/B4: 6.30119  Sterimol/L: 12.4919 
 
 Surface and Volume Properties
  Accessible surface: 420.131  Positive charged surface: 280.036  Negative charged surface: 140.095  Volume: 203.625
  Hydrophobic surface: 312.679  Hydrophilic surface: 107.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02819166
PUBCHEM-ZINC01714057