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ENAMINE-ZINC01779552

 MMsINC code: MMs01244183
Type: Neutral
Formula: C21H23N2O5+
SMILES:   O1CC2=[N+](C(O)(CN2CC1)c1cc2OCCOc2cc1)c1ccc(OC)cc1
InChI:   InChI=1/C21H23N2O5/c1-25-17-5-3-16(4-6-17)23-20-13-26-9-8-22(20)14-21(23,24)15-2-7-18-19(12-15)28-11-10-27-18/h2-7,12,24H,8-11,13-14H2,1H3/q+1/t21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.424 g/mol  logS: -3.80699  SlogP: 2.0115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153808  Sterimol/B1: 2.55183  Sterimol/B2: 3.5985  Sterimol/B3: 4.69494
  Sterimol/B4: 11.5823  Sterimol/L: 14.8197 
 
 Surface and Volume Properties
  Accessible surface: 616.431  Positive charged surface: 491.523  Negative charged surface: 124.908  Volume: 355.25
  Hydrophobic surface: 516.907  Hydrophilic surface: 99.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 2
  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.