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CHEMDIV-ZINC04911364

 MMsINC code: MMs00964802
Type: Neutral
Formula: C22H27NO3
SMILES:   O=C1CC(Cc2[nH]c(C(OC(CC)C)=O)c(c12)C)c1ccc(cc1)CC
InChI:   InChI=1/C22H27NO3/c1-5-13(3)26-22(25)21-14(4)20-18(23-21)11-17(12-19(20)24)16-9-7-15(6-2)8-10-16/h7-10,13,17,23H,5-6,11-12H2,1-4H3/t13-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.462 g/mol  logS: -4.5961  SlogP: 4.75346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510329  Sterimol/B1: 3.36142  Sterimol/B2: 4.15225  Sterimol/B3: 4.22869
  Sterimol/B4: 6.19837  Sterimol/L: 19.7707 
 
 Surface and Volume Properties
  Accessible surface: 659.755  Positive charged surface: 437.387  Negative charged surface: 222.368  Volume: 362
  Hydrophobic surface: 504.397  Hydrophilic surface: 155.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.