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PUBCHEM-ZINC02981068

 MMsINC code: MMs02973279
Type: Neutral
Formula: C16H27NO4
SMILES:   O(CCOCCNCCCC)c1c(OC)cccc1OC
InChI:   InChI=1/C16H27NO4/c1-4-5-9-17-10-11-20-12-13-21-16-14(18-2)7-6-8-15(16)19-3/h6-8,17H,4-5,9-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.395 g/mol  logS: -2.4898  SlogP: 2.4889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350356  Sterimol/B1: 2.50079  Sterimol/B2: 3.33196  Sterimol/B3: 3.95264
  Sterimol/B4: 7.04769  Sterimol/L: 17.5662 
 
 Surface and Volume Properties
  Accessible surface: 635.22  Positive charged surface: 541.237  Negative charged surface: 93.9836  Volume: 311.375
  Hydrophobic surface: 581.181  Hydrophilic surface: 54.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02973280
PUBCHEM-ZINC02981068