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ACROSORGANICS-ZINC01700870

 MMsINC code: MMs00011399
Type: Ionized
Formula: C8H14NO4-
SMILES:   O(C(C)(C)C)C(=O)NC(C(=O)[O-])C
InChI:   InChI=1/C8H15NO4/c1-5(6(10)11)9-7(12)13-8(2,3)4/h5H,1-4H3,(H,9,12)(H,10,11)/p-1/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=12.9282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.203 g/mol  logS: -1.40506  SlogP: -0.3505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128429  Sterimol/B1: 2.46139  Sterimol/B2: 3.00794  Sterimol/B3: 3.90204
  Sterimol/B4: 5.13625  Sterimol/L: 12.3269 
 
 Surface and Volume Properties
  Accessible surface: 398.83  Positive charged surface: 248.799  Negative charged surface: 150.032  Volume: 181.375
  Hydrophobic surface: 209.98  Hydrophilic surface: 188.85
 
 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:


MMs00011398
ACROSORGANICS-ZINC01700870