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AURORAFEINCHEMIE-ZINC04073345

 MMsINC code: MMs00466330
Type: Neutral
Formula: C19H33N3O6
SMILES:   O(C(C)(C)C)C(=O)NC(C(=O)N1CCC(CC1)C(=O)NC(C(C)C)C(O)=O)C
InChI:   InChI=1/C19H33N3O6/c1-11(2)14(17(25)26)21-15(23)13-7-9-22(10-8-13)16(24)12(3)20-18(27)28-19(4,5)6/h11-14H,7-10H2,1-6H3,(H,20,27)(H,21,23)(H,25,26)/t12-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=64.9371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.488 g/mol  logS: -2.42337  SlogP: 1.3636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725971  Sterimol/B1: 2.33145  Sterimol/B2: 3.25045  Sterimol/B3: 5.52588
  Sterimol/B4: 7.37731  Sterimol/L: 19.3291 
 
 Surface and Volume Properties
  Accessible surface: 691.814  Positive charged surface: 476.334  Negative charged surface: 215.48  Volume: 387
  Hydrophobic surface: 402.542  Hydrophilic surface: 289.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00466331
AURORAFEINCHEMIE-ZINC04073345