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BACHEM-ZINC02384824

 MMsINC code: MMs00482888
Type: Ionized
Formula: C9H16NO4-
SMILES:   O(C(C)(C)C)C(=O)NC(CC)C(=O)[O-]
InChI:   InChI=1/C9H17NO4/c1-5-6(7(11)12)10-8(13)14-9(2,3)4/h6H,5H2,1-4H3,(H,10,13)(H,11,12)/p-1/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=13.5236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.23 g/mol  logS: -1.60683  SlogP: 0.0396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127504  Sterimol/B1: 2.25006  Sterimol/B2: 3.5199  Sterimol/B3: 3.675
  Sterimol/B4: 6.34897  Sterimol/L: 12.0179 
 
 Surface and Volume Properties
  Accessible surface: 422.784  Positive charged surface: 271.576  Negative charged surface: 151.208  Volume: 198.5
  Hydrophobic surface: 237.741  Hydrophilic surface: 185.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00482887
BACHEM-ZINC02384824