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PUBCHEM-ZINC05353232

 MMsINC code: MMs03246056
Type: Neutral
Formula: C17H27NO3
SMILES:   O(CC(O)CNC(C)(C)C)c1c2c(ccc1)C(O)CCC2
InChI:   InChI=1/C17H27NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,15,18-20H,4,7-8,10-11H2,1-3H3/t12-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.407 g/mol  logS: -2.33972  SlogP: 2.27957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407937  Sterimol/B1: 2.39057  Sterimol/B2: 4.50014  Sterimol/B3: 4.85028
  Sterimol/B4: 5.39717  Sterimol/L: 17.2367 
 
 Surface and Volume Properties
  Accessible surface: 573.432  Positive charged surface: 404.114  Negative charged surface: 169.318  Volume: 305.875
  Hydrophobic surface: 420.934  Hydrophilic surface: 152.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03246057
PUBCHEM-ZINC05353232