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PUBCHEM-ZINC05482342

MMsINC code: MMs03282198

Type: Ionized
Formula: C8H10NO2-
SMILES:   O=C([O-])C1C(C)(C)C1CC#N
InChI:   InChI=1/C8H11NO2/c1-8(2)5(3-4-9)6(8)7(10)11/h5-6H,3H2,1-2H3,(H,10,11)/p-1/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=28.0011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.173 g/mol  logS: -1.31998  SlogP: -0.077816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.400441  Sterimol/B1: 2.2652  Sterimol/B2: 3.05658  Sterimol/B3: 4.0829
  Sterimol/B4: 5.67901  Sterimol/L: 10.1949 
 
 Surface and Volume Properties
  Accessible surface: 339.523  Positive charged surface: 195.173  Negative charged surface: 144.349  Volume: 153.125
  Hydrophobic surface: 188.744  Hydrophilic surface: 150.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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MMs03282197
PUBCHEM-ZINC05482342