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PUBCHEM-ZINC05661307

 MMsINC code: MMs03339144
Type: Neutral
Formula: C17H27NO3
SMILES:   O(C)c1c(OC)c(OC)ccc1CNC1CCCCCC1
InChI:   InChI=1/C17H27NO3/c1-19-15-11-10-13(16(20-2)17(15)21-3)12-18-14-8-6-4-5-7-9-14/h10-11,14,18H,4-9,12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.407 g/mol  logS: -3.26288  SlogP: 3.7912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931577  Sterimol/B1: 2.25194  Sterimol/B2: 3.22415  Sterimol/B3: 4.03123
  Sterimol/B4: 6.93396  Sterimol/L: 16.4346 
 
 Surface and Volume Properties
  Accessible surface: 566.533  Positive charged surface: 470.517  Negative charged surface: 96.0163  Volume: 307.625
  Hydrophobic surface: 536.02  Hydrophilic surface: 30.513
 
 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


MMs03339145
PUBCHEM-ZINC05661307