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NCID-ZINC01740188

 MMsINC code: MMs02359205
Type: Neutral
Formula: C18H12N2O5
SMILES:   OC(=O)c1c(cccc1[N+](=O)[O-])C(=O)Nc1c2c(ccc1)cccc2
InChI:   InChI=1/C18H12N2O5/c21-17(13-8-4-10-15(20(24)25)16(13)18(22)23)19-14-9-3-6-11-5-1-2-7-12(11)14/h1-10H,(H,19,21)(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.303 g/mol  logS: -5.99238  SlogP: 3.6985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189129  Sterimol/B1: 3.06345  Sterimol/B2: 3.11518  Sterimol/B3: 3.47431
  Sterimol/B4: 6.52354  Sterimol/L: 16.277 
 
 Surface and Volume Properties
  Accessible surface: 534.702  Positive charged surface: 238.686  Negative charged surface: 285.659  Volume: 292.5
  Hydrophobic surface: 371.511  Hydrophilic surface: 163.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02359206
NCID-ZINC01740188