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PUBCHEM-ZINC05482342

 MMsINC code: MMs03282197
Type: Neutral
Formula: C8H11NO2
SMILES:   OC(=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)/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=31.9185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.181 g/mol  logS: -1.05953  SlogP: 1.25688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.389669  Sterimol/B1: 2.55088  Sterimol/B2: 3.20156  Sterimol/B3: 4.02549
  Sterimol/B4: 6.04504  Sterimol/L: 10.2453 
 
 Surface and Volume Properties
  Accessible surface: 345.098  Positive charged surface: 214.59  Negative charged surface: 130.508  Volume: 154.75
  Hydrophobic surface: 188.396  Hydrophilic surface: 156.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03282198
PUBCHEM-ZINC05482342