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AURORAFEINCHEMIE-ZINC02441058

 MMsINC code: MMs00453544
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+/m0/s1

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Potential Energy
Epot(MMFF94)=77.7748 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: 0.0625197  Sterimol/B1: 2.16672  Sterimol/B2: 4.90243  Sterimol/B3: 5.00787
  Sterimol/B4: 5.56098  Sterimol/L: 17.3164 
 
 Surface and Volume Properties
  Accessible surface: 624.577  Positive charged surface: 431.705  Negative charged surface: 192.872  Volume: 340.375
  Hydrophobic surface: 387.289  Hydrophilic surface: 237.288
 
 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.