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BACHEM-ZINC02560348

 MMsINC code: MMs00483804
Type: Ionized
Formula: C9H16NO4-
SMILES:   O(C(C)(C)C)CC(NC(=O)C)C(=O)[O-]
InChI:   InChI=1/C9H17NO4/c1-6(11)10-7(8(12)13)5-14-9(2,3)4/h7H,5H2,1-4H3,(H,10,11)(H,12,13)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=35.8492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.23 g/mol  logS: -1.15103  SlogP: -0.9439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20231  Sterimol/B1: 2.48484  Sterimol/B2: 3.49096  Sterimol/B3: 3.80193
  Sterimol/B4: 6.74228  Sterimol/L: 11.7122 
 
 Surface and Volume Properties
  Accessible surface: 416.652  Positive charged surface: 257.767  Negative charged surface: 158.885  Volume: 199.25
  Hydrophobic surface: 250.067  Hydrophilic surface: 166.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00483803
BACHEM-ZINC02560348