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NIH-ZINC02981076

 MMsINC code: MMs02525461
Type: Neutral
Formula: C14H23NO4
SMILES:   O(CCOCCN(CCO)C)c1cc(OC)ccc1
InChI:   InChI=1/C14H23NO4/c1-15(6-8-16)7-9-18-10-11-19-14-5-3-4-13(12-14)17-2/h3-5,12,16H,6-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.341 g/mol  logS: -1.32363  SlogP: 1.0147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108295  Sterimol/B1: 2.14629  Sterimol/B2: 4.232  Sterimol/B3: 4.71639
  Sterimol/B4: 6.46664  Sterimol/L: 16.2641 
 
 Surface and Volume Properties
  Accessible surface: 566.608  Positive charged surface: 472.168  Negative charged surface: 94.4406  Volume: 277
  Hydrophobic surface: 501.519  Hydrophilic surface: 65.089
 
 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


MMs02525462
NIH-ZINC02981076