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CHEMBRIDGE-ZINC04173827

 MMsINC code: MMs00764587
Type: Neutral
Formula: C17H27NO3
SMILES:   O1C(CN(CC1C)CC(O)COc1cc(ccc1C)C)C
InChI:   InChI=1/C17H27NO3/c1-12-5-6-13(2)17(7-12)20-11-16(19)10-18-8-14(3)21-15(4)9-18/h5-7,14-16,19H,8-11H2,1-4H3/t14-,15+,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.407 g/mol  logS: -2.7109  SlogP: 2.15234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564092  Sterimol/B1: 2.13633  Sterimol/B2: 2.97818  Sterimol/B3: 4.64193
  Sterimol/B4: 7.43501  Sterimol/L: 17.1083 
 
 Surface and Volume Properties
  Accessible surface: 594.122  Positive charged surface: 431.354  Negative charged surface: 162.768  Volume: 310.375
  Hydrophobic surface: 500.674  Hydrophilic surface: 93.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00764588
CHEMBRIDGE-ZINC04173827