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NCID-ZINC01758872

 MMsINC code: MMs02366190
Type: Neutral
Formula: C28H33NO4
SMILES:   O(C)c1cc(ccc1OC)C(OC(=O)C(c1ccccc1)c1ccccc1)CN(C(C)C)C
InChI:   InChI=1/C28H33NO4/c1-20(2)29(3)19-26(23-16-17-24(31-4)25(18-23)32-5)33-28(30)27(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-18,20,26-27H,19H2,1-5H3/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.575 g/mol  logS: -5.89151  SlogP: 5.5559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272818  Sterimol/B1: 2.15195  Sterimol/B2: 4.71057  Sterimol/B3: 6.56848
  Sterimol/B4: 10.1897  Sterimol/L: 16.2225 
 
 Surface and Volume Properties
  Accessible surface: 761.582  Positive charged surface: 524.059  Negative charged surface: 237.522  Volume: 460.25
  Hydrophobic surface: 685.059  Hydrophilic surface: 76.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02366191
NCID-ZINC01758872