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PUBCHEM-ZINC05854943

 MMsINC code: MMs03419078
Type: Ionized
Formula: C22H19O6-
SMILES:   Oc1c2c(cccc2)c(cc1C(=O)[O-])C/C(=C/C(C(=O)C)=C(O)O)/C=C/C=C
InChI:   InChI=1/C22H20O6/c1-3-4-7-14(11-18(13(2)23)21(25)26)10-15-12-19(22(27)28)20(24)17-9-6-5-8-16(15)17/h3-9,11-12,24-26H,1,10H2,2H3,(H,27,28)/p-1/b7-4+,14-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.388 g/mol  logS: -6.75654  SlogP: 3.03657  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.207519  Sterimol/B1: 2.90969  Sterimol/B2: 4.07561  Sterimol/B3: 5.84687
  Sterimol/B4: 8.21355  Sterimol/L: 14.0964 
 
 Surface and Volume Properties
  Accessible surface: 604.332  Positive charged surface: 328.038  Negative charged surface: 269.06  Volume: 358.75
  Hydrophobic surface: 356.13  Hydrophilic surface: 248.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 2  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:


MMs03419077
PUBCHEM-ZINC05854943