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CHEMBRIDGE-ZINC04842638

 MMsINC code: MMs00799972
Type: Neutral
Formula: C17H27NO4
SMILES:   O1CCN(CC1)CCOCCOc1ccc(OCCC)cc1
InChI:   InChI=1/C17H27NO4/c1-2-10-21-16-3-5-17(6-4-16)22-15-14-20-13-9-18-7-11-19-12-8-18/h3-6H,2,7-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.406 g/mol  logS: -2.34663  SlogP: 2.203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656469  Sterimol/B1: 2.93704  Sterimol/B2: 3.26054  Sterimol/B3: 5.0918
  Sterimol/B4: 6.29721  Sterimol/L: 18.7109 
 
 Surface and Volume Properties
  Accessible surface: 639.697  Positive charged surface: 515.908  Negative charged surface: 123.789  Volume: 320.875
  Hydrophobic surface: 587.536  Hydrophilic surface: 52.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00799973
CHEMBRIDGE-ZINC04842638