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PUBCHEM-ZINC02525859

 MMsINC code: MMs02893540
Type: Ionized
Formula: C12H20NO4-
SMILES:   O(C(C)(C)C)C(=O)N1CCC(C)(C)C1C(=O)[O-]
InChI:   InChI=1/C12H21NO4/c1-11(2,3)17-10(16)13-7-6-12(4,5)8(13)9(14)15/h8H,6-7H2,1-5H3,(H,14,15)/p-1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=45.6439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.295 g/mol  logS: -1.92778  SlogP: 0.7719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136847  Sterimol/B1: 2.51502  Sterimol/B2: 3.80794  Sterimol/B3: 4.67773
  Sterimol/B4: 4.86132  Sterimol/L: 12.7232 
 
 Surface and Volume Properties
  Accessible surface: 463.222  Positive charged surface: 309.603  Negative charged surface: 153.619  Volume: 241.5
  Hydrophobic surface: 303.075  Hydrophilic surface: 160.147
 
 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:


MMs02893539
PUBCHEM-ZINC02525859