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PEPTECH-ZINC02244132

 MMsINC code: MMs02616205
Type: Ionized
Formula: C24H19N2O6-
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)/p-1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.424 g/mol  logS: -6.96853  SlogP: 2.79447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486298  Sterimol/B1: 3.4139  Sterimol/B2: 3.44202  Sterimol/B3: 3.60122
  Sterimol/B4: 9.07526  Sterimol/L: 15.6567 
 
 Surface and Volume Properties
  Accessible surface: 674.014  Positive charged surface: 317.096  Negative charged surface: 347.957  Volume: 392.75
  Hydrophobic surface: 487.722  Hydrophilic surface: 186.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02616204
PEPTECH-ZINC02244132