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CHEMBLOCK-ZINC04786515

 MMsINC code: MMs00580348
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.569 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: 0.1939  Sterimol/B1: 2.62204  Sterimol/B2: 2.9154  Sterimol/B3: 5.12771
  Sterimol/B4: 9.20012  Sterimol/L: 13.6308 
 
 Surface and Volume Properties
  Accessible surface: 553.577  Positive charged surface: 389.965  Negative charged surface: 163.612  Volume: 359.5
  Hydrophobic surface: 490.109  Hydrophilic surface: 63.468
 
 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


MMs00580349
CHEMBLOCK-ZINC04786515