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OTAVA-ZINC05510777

MMsINC code: MMs02598916

Type: Ionized
Formula: C18H12N2O4-2
SMILES:   O=C([O-])c1cnc2c(cc(cc2)C(=O)[O-])c1Nc1ccccc1C
InChI:   InChI=1/C18H14N2O4/c1-10-4-2-3-5-14(10)20-16-12-8-11(17(21)22)6-7-15(12)19-9-13(16)18(23)24/h2-9H,1H3,(H,19,20)(H,21,22)(H,23,24)/p-2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=73.1561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.304 g/mol  logS: -4.21391  SlogP: 1.01382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130219  Sterimol/B1: 2.23869  Sterimol/B2: 5.36721  Sterimol/B3: 5.7211
  Sterimol/B4: 7.21616  Sterimol/L: 12.647 
 
 Surface and Volume Properties
  Accessible surface: 516.349  Positive charged surface: 258.783  Negative charged surface: 255.284  Volume: 286.875
  Hydrophobic surface: 336.82  Hydrophilic surface: 179.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02598915
OTAVA-ZINC05510777