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PEPTECH-ZINC02244133

 MMsINC code: MMs02616206
Type: Neutral
Formula: C24H20N2O6
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1ccccc1[N+](=O)[O-])C(O)
=O
InChI:   InChI=1/C24H20N2O6/c27-23(28)21(13-15-7-1-6-12-22(15)26(30)31)25-24(29)32-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h1-12,20-21H,13-14H2,(H,25,29)(H,27,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.432 g/mol  logS: -6.70808  SlogP: 4.12917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881881  Sterimol/B1: 3.04901  Sterimol/B2: 3.17513  Sterimol/B3: 5.46865
  Sterimol/B4: 8.83147  Sterimol/L: 15.9508 
 
 Surface and Volume Properties
  Accessible surface: 675.381  Positive charged surface: 342.359  Negative charged surface: 323.245  Volume: 390.5
  Hydrophobic surface: 495.414  Hydrophilic surface: 179.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02616207
PEPTECH-ZINC02244133