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BACHEM-ZINC02391034

 MMsINC code: MMs00483048
Type: Ionized
Formula: C12H22NO4-
SMILES:   O(C(C)(C)C)C(=O)N(C(CC(C)C)C(=O)[O-])C
InChI:   InChI=1/C12H23NO4/c1-8(2)7-9(10(14)15)13(6)11(16)17-12(3,4)5/h8-9H,7H2,1-6H3,(H,14,15)/p-1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=32.5263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.311 g/mol  logS: -2.53128  SlogP: 1.0179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184631  Sterimol/B1: 2.4725  Sterimol/B2: 2.69208  Sterimol/B3: 5.1117
  Sterimol/B4: 6.69489  Sterimol/L: 12.51 
 
 Surface and Volume Properties
  Accessible surface: 487.113  Positive charged surface: 329.027  Negative charged surface: 158.085  Volume: 251.625
  Hydrophobic surface: 314.981  Hydrophilic surface: 172.132
 
 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:


MMs00483047
BACHEM-ZINC02391034