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PUBCHEM-ZINC04521258

 MMsINC code: MMs03127733
Type: Ionized
Formula: C9H16NO4-
SMILES:   O(C(C)(C)C)C(=O)N(C(C(=O)[O-])C)C
InChI:   InChI=1/C9H17NO4/c1-6(7(11)12)10(5)8(13)14-9(2,3)4/h6H,1-5H3,(H,11,12)/p-1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=27.1865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.23 g/mol  logS: -1.29907  SlogP: -0.0083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162743  Sterimol/B1: 2.36569  Sterimol/B2: 2.6486  Sterimol/B3: 4.64796
  Sterimol/B4: 5.09649  Sterimol/L: 12.1438 
 
 Surface and Volume Properties
  Accessible surface: 419.074  Positive charged surface: 276.424  Negative charged surface: 142.651  Volume: 201.5
  Hydrophobic surface: 256.916  Hydrophilic surface: 162.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03127732
PUBCHEM-ZINC04521258