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CHEMDIV-ZINC04320897

 MMsINC code: MMs00934131
Type: Ionized
Formula: C8H14NO4-
SMILES:   O(CC(C)C)C(=O)NC(C(=O)[O-])C
InChI:   InChI=1/C8H15NO4/c1-5(2)4-13-8(12)9-6(3)7(10)11/h5-6H,4H2,1-3H3,(H,9,12)(H,10,11)/p-1/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=4.66031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.203 g/mol  logS: -1.15418  SlogP: -0.493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511076  Sterimol/B1: 2.71597  Sterimol/B2: 2.80761  Sterimol/B3: 3.09135
  Sterimol/B4: 4.81343  Sterimol/L: 13.4895 
 
 Surface and Volume Properties
  Accessible surface: 412.247  Positive charged surface: 263.019  Negative charged surface: 149.228  Volume: 180.25
  Hydrophobic surface: 220.461  Hydrophilic surface: 191.786
 
 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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MMs00934130
CHEMDIV-ZINC04320897