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IBS-ZINC06624567

 MMsINC code: MMs01958687
Type: Ionized
Formula: C22H15N2O6-
SMILES:   O(C)c1c2c(-c3nccc4c5cc(OCC(=O)[O-])ccc5n(c34)C2=O)ccc1OC
InChI:   InChI=1/C22H16N2O6/c1-28-16-6-4-13-18(21(16)29-2)22(27)24-15-5-3-11(30-10-17(25)26)9-14(15)12-7-8-23-19(13)20(12)24/h3-9H,10H2,1-2H3,(H,25,26)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.37 g/mol  logS: -5.46965  SlogP: 2.0043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141235  Sterimol/B1: 2.54513  Sterimol/B2: 3.51391  Sterimol/B3: 4.91753
  Sterimol/B4: 7.26358  Sterimol/L: 19.6622 
 
 Surface and Volume Properties
  Accessible surface: 638.011  Positive charged surface: 394.052  Negative charged surface: 225.799  Volume: 353.375
  Hydrophobic surface: 477.024  Hydrophilic surface: 160.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs01958686
IBS-ZINC06624567