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ASINEX-ZINC03895789

 MMsINC code: MMs00292356
Type: Neutral
Formula: C15H23NO4
SMILES:   O1CCN(CCOCCOc2c(OCC1)cccc2)C
InChI:   InChI=1/C15H23NO4/c1-16-6-8-17-10-12-19-14-4-2-3-5-15(14)20-13-11-18-9-7-16/h2-5H,6-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.352 g/mol  logS: -1.81765  SlogP: 1.4228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109823  Sterimol/B1: 2.20798  Sterimol/B2: 4.80607  Sterimol/B3: 5.54192
  Sterimol/B4: 5.93649  Sterimol/L: 12.6445 
 
 Surface and Volume Properties
  Accessible surface: 488.914  Positive charged surface: 401.171  Negative charged surface: 87.743  Volume: 283.125
  Hydrophobic surface: 468.661  Hydrophilic surface: 20.253
 
 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


MMs00292357
ASINEX-ZINC03895789