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BACHEM-ZINC02569777

 MMsINC code: MMs00484390
Type: Ionized
Formula: C9H13NO6-2
SMILES:   O(C(C)(C)C)C(=O)NC(CC(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C9H15NO6/c1-9(2,3)16-8(15)10-5(7(13)14)4-6(11)12/h5H,4H2,1-3H3,(H,10,15)(H,11,12)(H,13,14)/p-2/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=28.4704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.204 g/mol  logS: -1.21606  SlogP: -2.2304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117652  Sterimol/B1: 2.05205  Sterimol/B2: 4.16111  Sterimol/B3: 4.55346
  Sterimol/B4: 4.77904  Sterimol/L: 12.0415 
 
 Surface and Volume Properties
  Accessible surface: 435.495  Positive charged surface: 233.204  Negative charged surface: 202.291  Volume: 201.375
  Hydrophobic surface: 191.359  Hydrophilic surface: 244.136
 
 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:


MMs00484389
BACHEM-ZINC02569777