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PUBCHEM-ZINC05527533

 MMsINC code: MMs03298251
Type: Neutral
Formula: C14H21NO3
SMILES:   O(CCN1CCCC1)c1c(OC)cccc1OC
InChI:   InChI=1/C14H21NO3/c1-16-12-6-5-7-13(17-2)14(12)18-11-10-15-8-3-4-9-15/h5-7H,3-4,8-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.326 g/mol  logS: -1.98629  SlogP: 2.1784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551156  Sterimol/B1: 1.969  Sterimol/B2: 3.12628  Sterimol/B3: 3.35795
  Sterimol/B4: 8.93616  Sterimol/L: 13.6478 
 
 Surface and Volume Properties
  Accessible surface: 505.79  Positive charged surface: 424.289  Negative charged surface: 81.5012  Volume: 260.875
  Hydrophobic surface: 490.692  Hydrophilic surface: 15.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs03298252
PUBCHEM-ZINC05527533