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IFLAB-ZINC04568601

 MMsINC code: MMs02059181
Type: Ionized
Formula: C20H22N3O6+
SMILES:   O1CC[NH+](CC1)C(CNC(=O)c1cc([N+](=O)[O-])ccc1)c1cc2OCOc2cc1
InChI:   InChI=1/C20H21N3O6/c24-20(15-2-1-3-16(10-15)23(25)26)21-12-17(22-6-8-27-9-7-22)14-4-5-18-19(11-14)29-13-28-18/h1-5,10-11,17H,6-9,12-13H2,(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)=97.6517 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: 0.0913775  Sterimol/B1: 2.50862  Sterimol/B2: 3.32627  Sterimol/B3: 4.5248
  Sterimol/B4: 8.23426  Sterimol/L: 18.6606 
 
 Surface and Volume Properties
  Accessible surface: 636.377  Positive charged surface: 414.198  Negative charged surface: 222.179  Volume: 361.125
  Hydrophobic surface: 453.82  Hydrophilic surface: 182.557
 
 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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Parent related molecule:


MMs02059180
IFLAB-ZINC04568601