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PUBCHEM-ZINC05806825

 MMsINC code: MMs03392701
Type: Neutral
Formula: C21H27NO4
SMILES:   O=C1C(C(OC)=O)C(CC(=O)C1/C(=N/Cc1ccccc1)/CCC)(C)C
InChI:   InChI=1/C21H27NO4/c1-5-9-15(22-13-14-10-7-6-8-11-14)17-16(23)12-21(2,3)18(19(17)24)20(25)26-4/h6-8,10-11,17-18H,5,9,12-13H2,1-4H3/b22-15+/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.45 g/mol  logS: -4.35571  SlogP: 3.6676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302094  Sterimol/B1: 2.36888  Sterimol/B2: 4.67729  Sterimol/B3: 5.14826
  Sterimol/B4: 9.49131  Sterimol/L: 13.32 
 
 Surface and Volume Properties
  Accessible surface: 611.253  Positive charged surface: 395.127  Negative charged surface: 216.126  Volume: 357.75
  Hydrophobic surface: 471.961  Hydrophilic surface: 139.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03392702
PUBCHEM-ZINC05806825


MMs03392704
PUBCHEM-ZINC05806825


MMs03392703
PUBCHEM-ZINC05806825