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PUBCHEM-ZINC06159332

 MMsINC code: MMs03570455
Type: Ionized
Formula: C7H12NO3-
SMILES:   O=C([O-])C(NC=O)C(C)(C)C
InChI:   InChI=1/C7H13NO3/c1-7(2,3)5(6(10)11)8-4-9/h4-5H,1-3H3,(H,8,9)(H,10,11)/p-1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=30.2446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.177 g/mol  logS: -0.8482  SlogP: -1.103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.428922  Sterimol/B1: 2.07338  Sterimol/B2: 3.86332  Sterimol/B3: 4.58924
  Sterimol/B4: 4.82379  Sterimol/L: 9.32729 
 
 Surface and Volume Properties
  Accessible surface: 332.792  Positive charged surface: 206.596  Negative charged surface: 126.196  Volume: 155.375
  Hydrophobic surface: 151.837  Hydrophilic surface: 180.955
 
 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:


MMs03570454
PUBCHEM-ZINC06159332