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ACROSORGANICS-ZINC01576247

 MMsINC code: MMs00009356
Type: Ionized
Formula: C10H15NO6-2
SMILES:   O(C(C)(C)C)C(=O)NC(CCC(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C10H17NO6/c1-10(2,3)17-9(16)11-6(8(14)15)4-5-7(12)13/h6H,4-5H2,1-3H3,(H,11,16)(H,12,13)(H,14,15)/p-2/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=27.9465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.231 g/mol  logS: -1.41783  SlogP: -1.8403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12052  Sterimol/B1: 2.36275  Sterimol/B2: 4.42188  Sterimol/B3: 4.8887
  Sterimol/B4: 5.84235  Sterimol/L: 12.38 
 
 Surface and Volume Properties
  Accessible surface: 458.893  Positive charged surface: 257.346  Negative charged surface: 201.547  Volume: 220.25
  Hydrophobic surface: 198.202  Hydrophilic surface: 260.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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:


MMs00009355
ACROSORGANICS-ZINC01576247