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ENAMINE-ZINC06507839

 MMsINC code: MMs01664634
Type: Neutral
Formula: C22H27NO5
SMILES:   O1CCOc2c1cc(cc2)CCNC(=O)c1cc(OC)c(OCCCC)cc1
InChI:   InChI=1/C22H27NO5/c1-3-4-11-26-18-8-6-17(15-20(18)25-2)22(24)23-10-9-16-5-7-19-21(14-16)28-13-12-27-19/h5-8,14-15H,3-4,9-13H2,1-2H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.46 g/mol  logS: -4.75494  SlogP: 3.61777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264936  Sterimol/B1: 2.50721  Sterimol/B2: 3.77104  Sterimol/B3: 4.51759
  Sterimol/B4: 8.80874  Sterimol/L: 23.3885 
 
 Surface and Volume Properties
  Accessible surface: 723.288  Positive charged surface: 539.146  Negative charged surface: 184.141  Volume: 378.75
  Hydrophobic surface: 622.503  Hydrophilic surface: 100.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.