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NCID-ZINC05539444

 MMsINC code: MMs02471215
Type: Neutral
Formula: C16H27NO4
SMILES:   OC1C(CC(CC1C)C)C(O)CC1CC(=O)N(C)C(=O)C1
InChI:   InChI=1/C16H27NO4/c1-9-4-10(2)16(21)12(5-9)13(18)6-11-7-14(19)17(3)15(20)8-11/h9-13,16,18,21H,4-8H2,1-3H3/t9-,10-,12+,13-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=55.7087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.395 g/mol  logS: -1.89282  SlogP: 1.1755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774814  Sterimol/B1: 2.23736  Sterimol/B2: 3.44671  Sterimol/B3: 3.76685
  Sterimol/B4: 6.54446  Sterimol/L: 15.3789 
 
 Surface and Volume Properties
  Accessible surface: 532.571  Positive charged surface: 397.142  Negative charged surface: 135.43  Volume: 293.875
  Hydrophobic surface: 354.947  Hydrophilic surface: 177.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.