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CHEMBRIDGE-ZINC04988900

 MMsINC code: MMs00820994
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-/m0/s1

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Potential Energy
Epot(MMFF94)=90.6811 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: 0.0779815  Sterimol/B1: 2.18276  Sterimol/B2: 3.39847  Sterimol/B3: 5.19005
  Sterimol/B4: 6.92351  Sterimol/L: 16.8886 
 
 Surface and Volume Properties
  Accessible surface: 579.35  Positive charged surface: 414.531  Negative charged surface: 164.819  Volume: 308.75
  Hydrophobic surface: 435.405  Hydrophilic surface: 143.945
 
 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


MMs00820995
CHEMBRIDGE-ZINC04988900