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CHEMBRIDGE-ZINC04989778

 MMsINC code: MMs00822065
Type: Neutral
Formula: C13H19NO3
SMILES:   O1CCN(CC1)CCOc1ccc(OC)cc1
InChI:   InChI=1/C13H19NO3/c1-15-12-2-4-13(5-3-12)17-11-8-14-6-9-16-10-7-14/h2-5H,6-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.299 g/mol  logS: -1.67501  SlogP: 1.4062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951552  Sterimol/B1: 2.87437  Sterimol/B2: 3.70892  Sterimol/B3: 4.45873
  Sterimol/B4: 4.77123  Sterimol/L: 15.8983 
 
 Surface and Volume Properties
  Accessible surface: 484.629  Positive charged surface: 393.535  Negative charged surface: 91.0933  Volume: 240
  Hydrophobic surface: 455.915  Hydrophilic surface: 28.714
 
 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


MMs00822066
CHEMBRIDGE-ZINC04989778