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CHEMBRIDGE-ZINC02464046

 MMsINC code: MMs00709542
Type: Neutral
Formula: C16H31NO2
SMILES:   OC(CN(CC(O)C)C\C=C(\CCC=C(C)C)/C)C
InChI:   InChI=1/C16H31NO2/c1-13(2)7-6-8-14(3)9-10-17(11-15(4)18)12-16(5)19/h7,9,15-16,18-19H,6,8,10-12H2,1-5H3/b14-9+/t15-,16+

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Potential Energy
Epot(MMFF94)=98.0458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.429 g/mol  logS: -2.74866  SlogP: 2.7427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661942  Sterimol/B1: 2.12485  Sterimol/B2: 3.27375  Sterimol/B3: 3.72363
  Sterimol/B4: 8.39177  Sterimol/L: 16.964 
 
 Surface and Volume Properties
  Accessible surface: 585.089  Positive charged surface: 413.631  Negative charged surface: 171.458  Volume: 306.625
  Hydrophobic surface: 445.545  Hydrophilic surface: 139.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00709543
CHEMBRIDGE-ZINC02464046