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ENAMINE-ZINC07015391

 MMsINC code: MMs01720614
Type: Neutral
Formula: C23H33NO5
SMILES:   O(CC(O)CNCCOc1ccccc1OC)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/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.519 g/mol  logS: -4.65127  SlogP: 3.4096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064117  Sterimol/B1: 2.43699  Sterimol/B2: 3.41989  Sterimol/B3: 5.5958
  Sterimol/B4: 7.88065  Sterimol/L: 21.7058 
 
 Surface and Volume Properties
  Accessible surface: 753.76  Positive charged surface: 564.874  Negative charged surface: 188.886  Volume: 412
  Hydrophobic surface: 630.288  Hydrophilic surface: 123.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01720615
ENAMINE-ZINC07015391