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IFLAB-ZINC04568726

 MMsINC code: MMs02059313
Type: Ionized
Formula: C20H22N3O6+
SMILES:   O1CC[NH+](CC1)C(CNC(=O)c1ccc([N+](=O)[O-])cc1)c1cc2OCOc2cc1
InChI:   InChI=1/C20H21N3O6/c24-20(14-1-4-16(5-2-14)23(25)26)21-12-17(22-7-9-27-10-8-22)15-3-6-18-19(11-15)29-13-28-18/h1-6,11,17H,7-10,12-13H2,(H,21,24)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.411 g/mol  logS: -4.20922  SlogP: 0.8052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869647  Sterimol/B1: 3.78018  Sterimol/B2: 4.21161  Sterimol/B3: 5.04532
  Sterimol/B4: 5.16447  Sterimol/L: 19.2084 
 
 Surface and Volume Properties
  Accessible surface: 640.388  Positive charged surface: 417.451  Negative charged surface: 222.936  Volume: 364.125
  Hydrophobic surface: 459.254  Hydrophilic surface: 181.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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MMs02059312
IFLAB-ZINC04568726