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CHEMBRIDGE-ZINC04826797

 MMsINC code: MMs00794155
Type: Ionized
Formula: C20H14N2O7-2
SMILES:   O=C1N(CCC)C(=O)c2c1cc(cc2)C(=O)Nc1cc(cc(c1)C(=O)[O-])C(=O)[O
-]
InChI:   InChI=1/C20H16N2O7/c1-2-5-22-17(24)14-4-3-10(9-15(14)18(22)25)16(23)21-13-7-11(19(26)27)6-12(8-13)20(28)29/h3-4,6-9H,2,5H2,1H3,(H,21,23)(H,26,27)(H,28,29)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.339 g/mol  logS: -4.8934  SlogP: -0.3281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361522  Sterimol/B1: 2.40652  Sterimol/B2: 4.9736  Sterimol/B3: 5.27336
  Sterimol/B4: 5.40239  Sterimol/L: 19.6135 
 
 Surface and Volume Properties
  Accessible surface: 636.831  Positive charged surface: 300.528  Negative charged surface: 336.303  Volume: 338.5
  Hydrophobic surface: 317.881  Hydrophilic surface: 318.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00794154
CHEMBRIDGE-ZINC04826797