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PUBCHEM-ZINC03622254

 MMsINC code: MMs03024596
Type: Neutral
Formula: C16H33NO2
SMILES:   O(CC(O)CNC(C)C)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C16H33NO2/c1-11(2)15-7-6-13(5)8-16(15)19-10-14(18)9-17-12(3)4/h11-18H,6-10H2,1-5H3/t13-,14+,15+,16-/m1/s1

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Potential Energy
Epot(MMFF94)=56.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.445 g/mol  logS: -3.17057  SlogP: 2.8227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623473  Sterimol/B1: 2.15629  Sterimol/B2: 3.0755  Sterimol/B3: 3.70162
  Sterimol/B4: 9.02753  Sterimol/L: 16.0885 
 
 Surface and Volume Properties
  Accessible surface: 575.833  Positive charged surface: 440.645  Negative charged surface: 135.188  Volume: 309
  Hydrophobic surface: 421.915  Hydrophilic surface: 153.918
 
 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


MMs03024597
PUBCHEM-ZINC03622254