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PUBCHEM-ZINC07010635

 MMsINC code: MMs03910181
Type: Neutral
Formula: C17H29NO3
SMILES:   OC(=O)C1(CCC(C(=O)NC2CCCCC2)(C)C1(C)C)C
InChI:   InChI=1/C17H29NO3/c1-15(2)16(3,10-11-17(15,4)14(20)21)13(19)18-12-8-6-5-7-9-12/h12H,5-11H2,1-4H3,(H,18,19)(H,20,21)/t16-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=90.6563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.423 g/mol  logS: -2.93118  SlogP: 3.3525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198779  Sterimol/B1: 2.88197  Sterimol/B2: 4.29722  Sterimol/B3: 5.10885
  Sterimol/B4: 5.17534  Sterimol/L: 13.1351 
 
 Surface and Volume Properties
  Accessible surface: 489.157  Positive charged surface: 351.822  Negative charged surface: 137.335  Volume: 298.375
  Hydrophobic surface: 362.334  Hydrophilic surface: 126.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03910182
PUBCHEM-ZINC07010635