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IFLAB-ZINC04497626

 MMsINC code: MMs02055487
Type: Neutral
Formula: C21H19N3O6
SMILES:   O1CCOc2c1cc(N1CC(NC(=O)\C=C/c3ccc([N+](=O)[O-])cc3)CC1=O)cc2
InChI:   InChI=1/C21H19N3O6/c25-20(8-3-14-1-4-16(5-2-14)24(27)28)22-15-11-21(26)23(13-15)17-6-7-18-19(12-17)30-10-9-29-18/h1-8,12,15H,9-11,13H2,(H,22,25)/b8-3-/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.398 g/mol  logS: -4.99786  SlogP: 2.3009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052314  Sterimol/B1: 3.23383  Sterimol/B2: 5.125  Sterimol/B3: 5.25261
  Sterimol/B4: 5.75733  Sterimol/L: 19.9836 
 
 Surface and Volume Properties
  Accessible surface: 663.824  Positive charged surface: 397.45  Negative charged surface: 266.374  Volume: 361
  Hydrophobic surface: 500.955  Hydrophilic surface: 162.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.