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ENAMINE-ZINC05859312

 MMsINC code: MMs01642749
Type: Neutral
Formula: C24H31NO4
SMILES:   O(CC(O)CN(Cc1ccc(OCC=C)cc1)C)c1ccc(cc1)CCC(=O)C
InChI:   InChI=1/C24H31NO4/c1-4-15-28-23-13-9-21(10-14-23)16-25(3)17-22(27)18-29-24-11-7-20(8-12-24)6-5-19(2)26/h4,7-14,22,27H,1,5-6,15-18H2,2-3H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.515 g/mol  logS: -3.70078  SlogP: 3.91107  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0183198  Sterimol/B1: 2.48688  Sterimol/B2: 4.23228  Sterimol/B3: 4.30936
  Sterimol/B4: 4.62403  Sterimol/L: 27.2373 
 
 Surface and Volume Properties
  Accessible surface: 775.408  Positive charged surface: 513.857  Negative charged surface: 261.551  Volume: 416.25
  Hydrophobic surface: 619.353  Hydrophilic surface: 156.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01642750
ENAMINE-ZINC05859312