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COMGENEX-ZINC06712497

 MMsINC code: MMs01191908
Type: Neutral
Formula: C24H19FN2O4
SMILES:   Fc1cc(ccc1)C(CC(O)=O)c1c2cc([N+](=O)[O-])ccc2n(c1)Cc1ccccc1
InChI:   InChI=1/C24H19FN2O4/c25-18-8-4-7-17(11-18)20(13-24(28)29)22-15-26(14-16-5-2-1-3-6-16)23-10-9-19(27(30)31)12-21(22)23/h1-12,15,20H,13-14H2,(H,28,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.424 g/mol  logS: -5.97715  SlogP: 5.6099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247565  Sterimol/B1: 3.24893  Sterimol/B2: 4.88212  Sterimol/B3: 5.35734
  Sterimol/B4: 9.84925  Sterimol/L: 15.3154 
 
 Surface and Volume Properties
  Accessible surface: 652.793  Positive charged surface: 316.246  Negative charged surface: 334.579  Volume: 379.375
  Hydrophobic surface: 477.66  Hydrophilic surface: 175.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01191909
COMGENEX-ZINC06712497