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NCID-ZINC01619161

 MMsINC code: MMs02267756
Type: Neutral
Formula: C17H31NO3
SMILES:   O1C(CC(NC1CCC1CCCCC12OCCO2)(C)C)C
InChI:   InChI=1/C17H31NO3/c1-13-12-16(2,3)18-15(21-13)8-7-14-6-4-5-9-17(14)19-10-11-20-17/h13-15,18H,4-12H2,1-3H3/t13-,14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=36.7584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.439 g/mol  logS: -2.95241  SlogP: 3.203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825824  Sterimol/B1: 2.38845  Sterimol/B2: 2.5539  Sterimol/B3: 4.79263
  Sterimol/B4: 7.58423  Sterimol/L: 14.9153 
 
 Surface and Volume Properties
  Accessible surface: 557.938  Positive charged surface: 450.051  Negative charged surface: 107.887  Volume: 315.75
  Hydrophobic surface: 472.894  Hydrophilic surface: 85.044
 
 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: no related molecules available.