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BACHEM-ZINC02567640

 MMsINC code: MMs00484339
Type: Ionized
Formula: C8H12NO5-
SMILES:   O(C(C(=O)[O-])C)C(=O)C(NC(=O)C)C
InChI:   InChI=1/C8H13NO5/c1-4(9-6(3)10)8(13)14-5(2)7(11)12/h4-5H,1-3H3,(H,9,10)(H,11,12)/p-1/t4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=31.7938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.186 g/mol  logS: -1.08935  SlogP: -1.8074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692966  Sterimol/B1: 2.00443  Sterimol/B2: 3.06119  Sterimol/B3: 3.28643
  Sterimol/B4: 5.75456  Sterimol/L: 13.2921 
 
 Surface and Volume Properties
  Accessible surface: 411.339  Positive charged surface: 234.862  Negative charged surface: 176.477  Volume: 184.375
  Hydrophobic surface: 212.172  Hydrophilic surface: 199.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00484338
BACHEM-ZINC02567640