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PUBCHEM-ZINC04775563

 MMsINC code: MMs03169638
Type: Neutral
Formula: C12H17NO3
SMILES:   O1CCCOC1(CN)c1ccc(OC)cc1
InChI:   InChI=1/C12H17NO3/c1-14-11-5-3-10(4-6-11)12(9-13)15-7-2-8-16-12/h3-6H,2,7-9,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.272 g/mol  logS: -1.79203  SlogP: 1.5551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12732  Sterimol/B1: 3.18731  Sterimol/B2: 3.48866  Sterimol/B3: 4.35487
  Sterimol/B4: 4.36192  Sterimol/L: 13.9803 
 
 Surface and Volume Properties
  Accessible surface: 438.844  Positive charged surface: 348.737  Negative charged surface: 90.1075  Volume: 221.125
  Hydrophobic surface: 370.005  Hydrophilic surface: 68.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.