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CHEMBLOCK-ZINC04786516

 MMsINC code: MMs00580350
Type: Neutral
Formula: C22H27NO4
SMILES:   O1CCOc2c(C3NC(CC(O)C3C)c3c(OCC1)cccc3)cccc2
InChI:   InChI=1/C22H27NO4/c1-15-19(24)14-18-16-6-2-4-8-20(16)26-12-10-25-11-13-27-21-9-5-3-7-17(21)22(15)23-18/h2-9,15,18-19,22-24H,10-14H2,1H3/t15-,18-,19+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.461 g/mol  logS: -3.83713  SlogP: 3.4381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173081  Sterimol/B1: 2.74155  Sterimol/B2: 4.54578  Sterimol/B3: 5.29653
  Sterimol/B4: 7.97042  Sterimol/L: 13.1179 
 
 Surface and Volume Properties
  Accessible surface: 558.558  Positive charged surface: 388.292  Negative charged surface: 170.266  Volume: 357.125
  Hydrophobic surface: 482.882  Hydrophilic surface: 75.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00580351
CHEMBLOCK-ZINC04786516