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CHEMBRIDGE-ZINC04990256

 MMsINC code: MMs00822635
Type: Neutral
Formula: C19H22N2O6
SMILES:   O(C)c1cc(cc([N+](=O)[O-])c1O)CN1CCc2cc(OC)c(OC)cc2C1
InChI:   InChI=1/C19H22N2O6/c1-25-16-8-13-4-5-20(11-14(13)9-17(16)26-2)10-12-6-15(21(23)24)19(22)18(7-12)27-3/h6-9,22H,4-5,10-11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.393 g/mol  logS: -3.78752  SlogP: 3.41727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12665  Sterimol/B1: 2.29958  Sterimol/B2: 2.41592  Sterimol/B3: 6.2554
  Sterimol/B4: 8.28956  Sterimol/L: 16.0789 
 
 Surface and Volume Properties
  Accessible surface: 634.984  Positive charged surface: 468.089  Negative charged surface: 166.895  Volume: 342.75
  Hydrophobic surface: 483.75  Hydrophilic surface: 151.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00822636
CHEMBRIDGE-ZINC04990256