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AURORAFEINCHEMIE-ZINC04073345

 MMsINC code: MMs00466331
Type: Ionized
Formula: C19H32N3O6-
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)/p-1/t12-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=33.3686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.48 g/mol  logS: -2.68382  SlogP: 0.0289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797553  Sterimol/B1: 2.57127  Sterimol/B2: 2.74237  Sterimol/B3: 5.09825
  Sterimol/B4: 8.10696  Sterimol/L: 19.3205 
 
 Surface and Volume Properties
  Accessible surface: 696.895  Positive charged surface: 471.268  Negative charged surface: 225.627  Volume: 391.5
  Hydrophobic surface: 426.941  Hydrophilic surface: 269.954
 
 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:


MMs00466330
AURORAFEINCHEMIE-ZINC04073345