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CHEMBRIDGE-ZINC04029654

 MMsINC code: MMs00760008
Type: Ionized
Formula: C17H13O6-
SMILES:   O1c2cc(OC(C(=O)[O-])C)ccc2-c2c(cc(OC)cc2)C1=O
InChI:   InChI=1/C17H14O6/c1-9(16(18)19)22-11-4-6-13-12-5-3-10(21-2)7-14(12)17(20)23-15(13)8-11/h3-9H,1-2H3,(H,18,19)/p-1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.285 g/mol  logS: -5.37582  SlogP: 1.412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233889  Sterimol/B1: 2.22645  Sterimol/B2: 2.42943  Sterimol/B3: 4.95056
  Sterimol/B4: 6.51205  Sterimol/L: 17.673 
 
 Surface and Volume Properties
  Accessible surface: 534.534  Positive charged surface: 291.985  Negative charged surface: 232.474  Volume: 278.75
  Hydrophobic surface: 352.508  Hydrophilic surface: 182.026
 
 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:


MMs00760007
CHEMBRIDGE-ZINC04029654