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PUBCHEM-ZINC04614684

 MMsINC code: MMs03141772
Type: Neutral
Formula: C16H27NO3
SMILES:   OC(=O)C1CCCCC1C(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C16H27NO3/c1-10-6-5-9-14(11(10)2)17-15(18)12-7-3-4-8-13(12)16(19)20/h10-14H,3-9H2,1-2H3,(H,17,18)(H,19,20)/t10-,11-,12-,13+,14-/m1/s1

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Potential Energy
Epot(MMFF94)=41.1996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.396 g/mol  logS: -3.04286  SlogP: 2.8183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166591  Sterimol/B1: 2.67193  Sterimol/B2: 3.69835  Sterimol/B3: 4.72569
  Sterimol/B4: 5.49265  Sterimol/L: 12.7118 
 
 Surface and Volume Properties
  Accessible surface: 502.615  Positive charged surface: 370.233  Negative charged surface: 132.382  Volume: 286.875
  Hydrophobic surface: 374.432  Hydrophilic surface: 128.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03141773
PUBCHEM-ZINC04614684