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IFLAB-ZINC04568630

 MMsINC code: MMs02059213
Type: Ionized
Formula: C20H23N2O5+
SMILES:   O1CC[NH+](CC1)C(CNC(Oc1ccccc1)=O)c1cc2OCOc2cc1
InChI:   InChI=1/C20H22N2O5/c23-20(27-16-4-2-1-3-5-16)21-13-17(22-8-10-24-11-9-22)15-6-7-18-19(12-15)26-14-25-18/h1-7,12,17H,8-11,13-14H2,(H,21,23)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.413 g/mol  logS: -3.46024  SlogP: 1.2556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777952  Sterimol/B1: 3.26945  Sterimol/B2: 4.10118  Sterimol/B3: 4.40436
  Sterimol/B4: 7.80762  Sterimol/L: 16.4525 
 
 Surface and Volume Properties
  Accessible surface: 609.655  Positive charged surface: 439.216  Negative charged surface: 170.439  Volume: 354
  Hydrophobic surface: 478.039  Hydrophilic surface: 131.616
 
 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:


MMs02059212
IFLAB-ZINC04568630