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PUBCHEM-ZINC04654738

 MMsINC code: MMs03147302
Type: Ionized
Formula: C20H12O8-2
SMILES:   Oc1c2c(cc(CC(=O)[O-])c1/C(/[O-])=C\C(=O)C)C(=O)c1c(C2=O)c(O)
ccc1
InChI:   InChI=1/C20H14O8/c1-8(21)5-13(23)15-9(7-14(24)25)6-11-17(19(15)27)20(28)16-10(18(11)26)3-2-4-12(16)22/h2-6,22-23,27H,7H2,1H3,(H,24,25)/p-1/b13-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.308 g/mol  logS: -4.20504  SlogP: 0.52597  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0801395  Sterimol/B1: 2.06756  Sterimol/B2: 2.49604  Sterimol/B3: 5.15949
  Sterimol/B4: 9.74311  Sterimol/L: 14.4234 
 
 Surface and Volume Properties
  Accessible surface: 549.943  Positive charged surface: 276.385  Negative charged surface: 273.558  Volume: 315.875
  Hydrophobic surface: 310.001  Hydrophilic surface: 239.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03147293
PUBCHEM-ZINC04654738