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NIH-ZINC05042548

 MMsINC code: MMs02536439
Type: Neutral
Formula: C16H27NO5
SMILES:   O(CCOCCNCCCOC)c1c(OC)cccc1OC
InChI:   InChI=1/C16H27NO5/c1-18-10-5-8-17-9-11-21-12-13-22-16-14(19-2)6-4-7-15(16)20-3/h4,6-7,17H,5,8-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.394 g/mol  logS: -1.79001  SlogP: 1.7253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028594  Sterimol/B1: 2.82566  Sterimol/B2: 3.22174  Sterimol/B3: 3.55269
  Sterimol/B4: 7.2785  Sterimol/L: 18.6981 
 
 Surface and Volume Properties
  Accessible surface: 654.114  Positive charged surface: 578.803  Negative charged surface: 75.311  Volume: 322.5
  Hydrophobic surface: 613.334  Hydrophilic surface: 40.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02536440
NIH-ZINC05042548