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ENAMINE-ZINC07015391

 MMsINC code: MMs01720615
Type: Ionized
Formula: C23H34NO5+
SMILES:   O(CC(O)C[NH2+]CCOc1ccccc1OC)c1ccc(OC)cc1C(C)(C)C
InChI:   InChI=1/C23H33NO5/c1-23(2,3)19-14-18(26-4)10-11-20(19)29-16-17(25)15-24-12-13-28-22-9-7-6-8-21(22)27-5/h6-11,14,17,24-25H,12-13,15-16H2,1-5H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.527 g/mol  logS: -4.62688  SlogP: 2.3834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374603  Sterimol/B1: 2.44476  Sterimol/B2: 3.72465  Sterimol/B3: 3.79368
  Sterimol/B4: 8.30936  Sterimol/L: 20.8536 
 
 Surface and Volume Properties
  Accessible surface: 706.515  Positive charged surface: 535.017  Negative charged surface: 171.498  Volume: 420.25
  Hydrophobic surface: 610.778  Hydrophilic surface: 95.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs01720614
ENAMINE-ZINC07015391