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BACHEM-ZINC02539575

 MMsINC code: MMs00483540
Type: Ionized
Formula: C12H22NO4-
SMILES:   O(C(C)(C)C)C(=O)N(C(C(CC)C)C(=O)[O-])C
InChI:   InChI=1/C12H23NO4/c1-7-8(2)9(10(14)15)13(6)11(16)17-12(3,4)5/h8-9H,7H2,1-6H3,(H,14,15)/p-1/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=33.7304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.311 g/mol  logS: -2.21783  SlogP: 1.0179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152951  Sterimol/B1: 2.45289  Sterimol/B2: 3.18563  Sterimol/B3: 4.21234
  Sterimol/B4: 7.54614  Sterimol/L: 12.8504 
 
 Surface and Volume Properties
  Accessible surface: 480.355  Positive charged surface: 323.291  Negative charged surface: 157.065  Volume: 252.375
  Hydrophobic surface: 314.164  Hydrophilic surface: 166.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00483539
BACHEM-ZINC02539575