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NCID-ZINC05120706

 MMsINC code: MMs02442923
Type: Neutral
Formula: C21H27NO5
SMILES:   O1CCOc2c(OCCN(CCOc3c(OCC1)cccc3)C)cccc2
InChI:   InChI=1/C21H27NO5/c1-22-10-12-24-18-6-2-4-8-20(18)26-16-14-23-15-17-27-21-9-5-3-7-19(21)25-13-11-22/h2-9H,10-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.449 g/mol  logS: -3.57011  SlogP: 2.864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447744  Sterimol/B1: 2.00906  Sterimol/B2: 2.55846  Sterimol/B3: 4.6514
  Sterimol/B4: 9.06307  Sterimol/L: 17.1356 
 
 Surface and Volume Properties
  Accessible surface: 630.23  Positive charged surface: 476.918  Negative charged surface: 153.312  Volume: 367.75
  Hydrophobic surface: 610.209  Hydrophilic surface: 20.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02442924
NCID-ZINC05120706