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PUBCHEM-ZINC04654738

 MMsINC code: MMs03147301
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)=148.037 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: 0.036445  Sterimol/B1: 3.14527  Sterimol/B2: 3.47399  Sterimol/B3: 3.73436
  Sterimol/B4: 7.62003  Sterimol/L: 16.659 
 
 Surface and Volume Properties
  Accessible surface: 567.346  Positive charged surface: 284.523  Negative charged surface: 282.824  Volume: 317
  Hydrophobic surface: 317.325  Hydrophilic surface: 250.021
 
 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