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AURORAFEINCHEMIE-ZINC02109058

 MMsINC code: MMs00450312
Type: Ionized
Formula: C17H28N3O6-
SMILES:   O(C(C)(C)C)C(=O)NC(C(=O)N1CCC(CC1)C(=O)NC(C(=O)[O-])C)C
InChI:   InChI=1/C17H29N3O6/c1-10(19-16(25)26-17(3,4)5)14(22)20-8-6-12(7-9-20)13(21)18-11(2)15(23)24/h10-12H,6-9H2,1-5H3,(H,18,21)(H,19,25)(H,23,24)/p-1/t10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=28.5999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.426 g/mol  logS: -2.28028  SlogP: -0.6072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739869  Sterimol/B1: 2.27406  Sterimol/B2: 2.60834  Sterimol/B3: 5.52049
  Sterimol/B4: 7.38158  Sterimol/L: 19.2973 
 
 Surface and Volume Properties
  Accessible surface: 664.612  Positive charged surface: 443.889  Negative charged surface: 220.723  Volume: 355.375
  Hydrophobic surface: 395.727  Hydrophilic surface: 268.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00450311
AURORAFEINCHEMIE-ZINC02109058