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CHEMBRIDGE-ZINC01882727

 MMsINC code: MMs00699437
Type: Ionized
Formula: C12H22NO6-
SMILES:   OC(C(CO)(C)C)C(=O)NCC(C(O)C(=O)[O-])(C)C
InChI:   InChI=1/C12H23NO6/c1-11(2,8(16)10(18)19)5-13-9(17)7(15)12(3,4)6-14/h7-8,14-16H,5-6H2,1-4H3,(H,13,17)(H,18,19)/p-1/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=57.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.309 g/mol  logS: -0.6224  SlogP: -2.381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114373  Sterimol/B1: 2.32964  Sterimol/B2: 3.38834  Sterimol/B3: 4.11136
  Sterimol/B4: 4.93205  Sterimol/L: 14.8322 
 
 Surface and Volume Properties
  Accessible surface: 481.029  Positive charged surface: 306.24  Negative charged surface: 174.789  Volume: 261.875
  Hydrophobic surface: 231.811  Hydrophilic surface: 249.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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:


MMs00699436
CHEMBRIDGE-ZINC01882727