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ALFAAESAR-ZINC01846415

 MMsINC code: MMs00022229
Type: Ionized
Formula: C9H16NO5-
SMILES:   OC(C(CO)(C)C)C(=O)NCCC(=O)[O-]
InChI:   InChI=1/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/p-1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=18.3146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.229 g/mol  logS: -0.10155  SlogP: -2.378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140812  Sterimol/B1: 2.52513  Sterimol/B2: 3.47208  Sterimol/B3: 4.38625
  Sterimol/B4: 4.66792  Sterimol/L: 12.8084 
 
 Surface and Volume Properties
  Accessible surface: 421.357  Positive charged surface: 258.692  Negative charged surface: 162.666  Volume: 204.5
  Hydrophobic surface: 186.054  Hydrophilic surface: 235.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs00022228
ALFAAESAR-ZINC01846415