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ENAMINE-ZINC03390784

 MMsINC code: MMs01413349
Type: Tautomer
Formula: C24H27NO3
SMILES:   O(CC(O)CN(Cc1ccc(OCC=C)cc1)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C24H27NO3/c1-3-15-27-22-13-11-19(12-14-22)16-25(2)17-21(26)18-28-24-10-6-8-20-7-4-5-9-23(20)24/h3-14,21,26H,1,15-18H2,2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.484 g/mol  logS: -5.323  SlogP: 4.5427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176603  Sterimol/B1: 2.10965  Sterimol/B2: 3.00204  Sterimol/B3: 3.78903
  Sterimol/B4: 8.43682  Sterimol/L: 22.9183 
 
 Surface and Volume Properties
  Accessible surface: 710.559  Positive charged surface: 448.621  Negative charged surface: 251.955  Volume: 389.625
  Hydrophobic surface: 596.392  Hydrophilic surface: 114.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01413348
ENAMINE-ZINC03390784