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NCID-ZINC06002129

 MMsINC code: MMs02514369
Type: Neutral
Formula: C23H27N3O7
SMILES:   O(Cc1ccccc1)C(=O)CNC(=O)C(NC(OC(C)(C)C)=O)Cc1ccc([N+](=O)[O-
])cc1
InChI:   InChI=1/C23H27N3O7/c1-23(2,3)33-22(29)25-19(13-16-9-11-18(12-10-16)26(30)31)21(28)24-14-20(27)32-15-17-7-5-4-6-8-17/h4-12,19H,13-15H2,1-3H3,(H,24,28)(H,25,29)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.483 g/mol  logS: -5.7898  SlogP: 3.15657  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0368347  Sterimol/B1: 2.33897  Sterimol/B2: 3.64699  Sterimol/B3: 3.83386
  Sterimol/B4: 11.7577  Sterimol/L: 21.313 
 
 Surface and Volume Properties
  Accessible surface: 777.874  Positive charged surface: 440.315  Negative charged surface: 337.559  Volume: 425.25
  Hydrophobic surface: 528.498  Hydrophilic surface: 249.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.