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CHEMBRIDGE-ZINC04905546

 MMsINC code: MMs00810300
Type: Neutral
Formula: C16H25NO4
SMILES:   O1C(CN(CC1C)CCOc1c(OC)cccc1OC)C
InChI:   InChI=1/C16H25NO4/c1-12-10-17(11-13(2)21-12)8-9-20-16-14(18-3)6-5-7-15(16)19-4/h5-7,12-13H,8-11H2,1-4H3/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.379 g/mol  logS: -2.37981  SlogP: 2.1918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127641  Sterimol/B1: 2.26048  Sterimol/B2: 3.79353  Sterimol/B3: 5.75532
  Sterimol/B4: 6.63939  Sterimol/L: 13.418 
 
 Surface and Volume Properties
  Accessible surface: 547.243  Positive charged surface: 447.362  Negative charged surface: 99.881  Volume: 300.875
  Hydrophobic surface: 485.014  Hydrophilic surface: 62.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00810301
CHEMBRIDGE-ZINC04905546