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CHEMBRIDGE-ZINC04165943

 MMsINC code: MMs00764222
Type: Ionized
Formula: C20H12N2O8-2
SMILES:   O=C1N(CCC(=O)[O-])C(=O)c2c3c1ccc1c3c(cc2)C(=O)N(CCC(=O)[O-])
C1=O
InChI:   InChI=1/C20H14N2O8/c23-13(24)5-7-21-17(27)9-1-2-10-16-12(4-3-11(15(9)16)19(21)29)20(30)22(18(10)28)8-6-14(25)26/h1-4H,5-8H2,(H,23,24)(H,25,26)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.322 g/mol  logS: -4.63888  SlogP: -1.6882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373287  Sterimol/B1: 2.10567  Sterimol/B2: 2.43358  Sterimol/B3: 4.28909
  Sterimol/B4: 7.30094  Sterimol/L: 18.9557 
 
 Surface and Volume Properties
  Accessible surface: 590.092  Positive charged surface: 278.279  Negative charged surface: 300.742  Volume: 332.875
  Hydrophobic surface: 271.087  Hydrophilic surface: 319.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00764221
CHEMBRIDGE-ZINC04165943