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IFLAB-ZINC04568724

 MMsINC code: MMs02059310
Type: Neutral
Formula: C22H26N2O5
SMILES:   O1CCN(CC1)C(CNC(=O)c1ccc(OCC)cc1)c1cc2OCOc2cc1
InChI:   InChI=1/C22H26N2O5/c1-2-27-18-6-3-16(4-7-18)22(25)23-14-19(24-9-11-26-12-10-24)17-5-8-20-21(13-17)29-15-28-20/h3-8,13,19H,2,9-12,14-15H2,1H3,(H,23,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.459 g/mol  logS: -3.82097  SlogP: 2.7128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660315  Sterimol/B1: 2.6363  Sterimol/B2: 4.89879  Sterimol/B3: 5.05172
  Sterimol/B4: 7.34072  Sterimol/L: 18.2932 
 
 Surface and Volume Properties
  Accessible surface: 682.334  Positive charged surface: 493.057  Negative charged surface: 189.277  Volume: 379.25
  Hydrophobic surface: 543.578  Hydrophilic surface: 138.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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


MMs02059311
IFLAB-ZINC04568724