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PEPTECH-ZINC02381567

 MMsINC code: MMs02616217
Type: Ionized
Formula: C24H19N2O6-
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC(=O)[O-])c1cc([N+](=O)[O
-])ccc1
InChI:   InChI=1/C24H20N2O6/c27-23(28)13-22(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)=63.8944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.424 g/mol  logS: -6.78898  SlogP: 3.4101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145943  Sterimol/B1: 4.21248  Sterimol/B2: 5.15355  Sterimol/B3: 5.76102
  Sterimol/B4: 6.84228  Sterimol/L: 16.0018 
 
 Surface and Volume Properties
  Accessible surface: 696.128  Positive charged surface: 330.467  Negative charged surface: 355.168  Volume: 391.75
  Hydrophobic surface: 492.797  Hydrophilic surface: 203.331
 
 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:


MMs02616216
PEPTECH-ZINC02381567