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PUBCHEM-ZINC00157037

 MMsINC code: MMs02635956
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-/m1/s1

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Potential Energy
Epot(MMFF94)=30.2447 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: 0.428766  Sterimol/B1: 2.56856  Sterimol/B2: 3.86696  Sterimol/B3: 4.32679
  Sterimol/B4: 4.58592  Sterimol/L: 9.32813 
 
 Surface and Volume Properties
  Accessible surface: 332.12  Positive charged surface: 204.498  Negative charged surface: 127.621  Volume: 155.375
  Hydrophobic surface: 150.881  Hydrophilic surface: 181.239
 
 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:


MMs02635955
PUBCHEM-ZINC00157037