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IBS-ZINC06624426

MMsINC code: MMs01958500

Type: Ionized
Formula: C21H13N2O4-
SMILES:   O(C(C(=O)[O-])C)c1cc2c3c4n(c2cc1)C(=O)c1c(-c4ncc3)cccc1
InChI:   InChI=1/C21H14N2O4/c1-11(21(25)26)27-12-6-7-17-16(10-12)14-8-9-22-18-13-4-2-3-5-15(13)20(24)23(17)19(14)18/h2-11H,1H3,(H,25,26)/p-1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=96.0148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.345 g/mol  logS: -5.6961  SlogP: 2.3756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185401  Sterimol/B1: 2.21533  Sterimol/B2: 3.68216  Sterimol/B3: 4.80935
  Sterimol/B4: 7.01449  Sterimol/L: 18.1186 
 
 Surface and Volume Properties
  Accessible surface: 575.252  Positive charged surface: 295.453  Negative charged surface: 263.904  Volume: 319.75
  Hydrophobic surface: 412.023  Hydrophilic surface: 163.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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MMs01958499
IBS-ZINC06624426