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NCID-ZINC05766190

 MMsINC code: MMs02496758
Type: Ionized
Formula: C24H19O6-
SMILES:   o1c(ccc1\C=C(/C(OC)=O)\c1ccc(OC)cc1)\C=C(\C(=O)[O-])/c1ccccc
1
InChI:   InChI=1/C24H20O6/c1-28-18-10-8-17(9-11-18)22(24(27)29-2)15-20-13-12-19(30-20)14-21(23(25)26)16-6-4-3-5-7-16/h3-15H,1-2H3,(H,25,26)/p-1/b21-14+,22-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.41 g/mol  logS: -6.51795  SlogP: 3.2923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112058  Sterimol/B1: 2.22019  Sterimol/B2: 3.24262  Sterimol/B3: 5.10168
  Sterimol/B4: 9.59672  Sterimol/L: 16.3381 
 
 Surface and Volume Properties
  Accessible surface: 693.509  Positive charged surface: 440.834  Negative charged surface: 252.674  Volume: 385.375
  Hydrophobic surface: 562.709  Hydrophilic surface: 130.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02496757
NCID-ZINC05766190