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PEPTECH-ZINC02244132

 MMsINC code: MMs02616204
Type: Neutral
Formula: C24H20N2O6
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1cc([N+](=O)[O-])ccc1)C(
O)=O
InChI:   InChI=1/C24H20N2O6/c27-23(28)22(13-15-6-5-7-16(12-15)26(30)31)25-24(29)32-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22H,13-14H2,(H,25,29)(H,27,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.18 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: 0.143487  Sterimol/B1: 3.01953  Sterimol/B2: 3.19715  Sterimol/B3: 6.76239
  Sterimol/B4: 7.78869  Sterimol/L: 16.272 
 
 Surface and Volume Properties
  Accessible surface: 705.479  Positive charged surface: 346.907  Negative charged surface: 348.558  Volume: 391.375
  Hydrophobic surface: 502.986  Hydrophilic surface: 202.493
 
 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


MMs02616205
PEPTECH-ZINC02244132