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BACHEM-ZINC02517119

 MMsINC code: MMs00483318
Type: Ionized
Formula: C15H27N2O6-
SMILES:   O(C(C)(C)C)C(=O)NC(CCCNC(OC(C)(C)C)=O)C(=O)[O-]
InChI:   InChI=1/C15H28N2O6/c1-14(2,3)22-12(20)16-9-7-8-10(11(18)19)17-13(21)23-15(4,5)6/h10H,7-9H2,1-6H3,(H,16,20)(H,17,21)(H,18,19)/p-1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.25284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.389 g/mol  logS: -2.71241  SlogP: 0.9345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678171  Sterimol/B1: 2.36011  Sterimol/B2: 3.77171  Sterimol/B3: 4.91399
  Sterimol/B4: 8.31728  Sterimol/L: 16.0224 
 
 Surface and Volume Properties
  Accessible surface: 640.684  Positive charged surface: 438.33  Negative charged surface: 202.354  Volume: 325.875
  Hydrophobic surface: 376.458  Hydrophilic surface: 264.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00483317
BACHEM-ZINC02517119