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ASINEX-ZINC03864471

 MMsINC code: MMs00290671
Type: Neutral
Formula: C17H35NO2
SMILES:   O(CC(O)CNC(C)(C)C)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C17H35NO2/c1-12(2)15-8-7-13(3)9-16(15)20-11-14(19)10-18-17(4,5)6/h12-16,18-19H,7-11H2,1-6H3/t13-,14+,15+,16+/m0/s1

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Potential Energy
Epot(MMFF94)=65.5987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.472 g/mol  logS: -3.49778  SlogP: 3.2128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819912  Sterimol/B1: 2.01935  Sterimol/B2: 3.10403  Sterimol/B3: 3.62576
  Sterimol/B4: 8.99511  Sterimol/L: 15.1293 
 
 Surface and Volume Properties
  Accessible surface: 582.838  Positive charged surface: 439.217  Negative charged surface: 143.621  Volume: 324.5
  Hydrophobic surface: 425.983  Hydrophilic surface: 156.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00290672
ASINEX-ZINC03864471