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AURORAFEINCHEMIE-ZINC02441060

 MMsINC code: MMs00453545
Type: Neutral
Formula: C17H33NO4
SMILES:   O(C(C(C)(C)C)C)C(=O)C(N)CCC(OC(C(C)(C)C)C)=O
InChI:   InChI=1/C17H33NO4/c1-11(16(3,4)5)21-14(19)10-9-13(18)15(20)22-12(2)17(6,7)8/h11-13H,9-10,18H2,1-8H3/t11-,12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=77.7586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.454 g/mol  logS: -2.70139  SlogP: 3.0495  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0492949  Sterimol/B1: 2.488  Sterimol/B2: 2.67526  Sterimol/B3: 4.19598
  Sterimol/B4: 7.32289  Sterimol/L: 17.8044 
 
 Surface and Volume Properties
  Accessible surface: 628.452  Positive charged surface: 434.592  Negative charged surface: 193.86  Volume: 342.125
  Hydrophobic surface: 388.482  Hydrophilic surface: 239.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.