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CHEMBRIDGE-ZINC04842038

 MMsINC code: MMs00799302
Type: Neutral
Formula: C17H27NO3
SMILES:   O1C(CN(CC1C)CCOc1cc(OC(C)C)ccc1)C
InChI:   InChI=1/C17H27NO3/c1-13(2)20-17-7-5-6-16(10-17)19-9-8-18-11-14(3)21-15(4)12-18/h5-7,10,13-15H,8-9,11-12H2,1-4H3/t14-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.407 g/mol  logS: -2.98385  SlogP: 2.9618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104461  Sterimol/B1: 2.34855  Sterimol/B2: 3.51815  Sterimol/B3: 5.93604
  Sterimol/B4: 6.73704  Sterimol/L: 17.0971 
 
 Surface and Volume Properties
  Accessible surface: 603.621  Positive charged surface: 444.714  Negative charged surface: 158.907  Volume: 310.75
  Hydrophobic surface: 498.334  Hydrophilic surface: 105.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00799303
CHEMBRIDGE-ZINC04842038