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PUBCHEM-ZINC03874326

 MMsINC code: MMs03082273
Type: Ionized
Formula: C15H27N2O5-
SMILES:   OC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NCCC(C)C
InChI:   InChI=1/C15H28N2O5/c1-9(2)5-6-16-14(21)11(7-10(3)4)17-15(22)12(18)8-13(19)20/h9-12,18H,5-8H2,1-4H3,(H,16,21)(H,17,22)(H,19,20)/p-1/t11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=12.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.39 g/mol  logS: -2.99019  SlogP: -0.8195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09067  Sterimol/B1: 3.71274  Sterimol/B2: 4.78936  Sterimol/B3: 4.8595
  Sterimol/B4: 4.96043  Sterimol/L: 16.4041 
 
 Surface and Volume Properties
  Accessible surface: 582.966  Positive charged surface: 386.001  Negative charged surface: 196.966  Volume: 315.125
  Hydrophobic surface: 332.723  Hydrophilic surface: 250.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs03082272
PUBCHEM-ZINC03874326