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AURORAFEINCHEMIE-ZINC04334920

 MMsINC code: MMs00469498
Type: Neutral
Formula: C12H12FNO2
SMILES:   Fc1ccccc1N\C(\C)=C\1/CCOC/1=O
InChI:   InChI=1/C12H12FNO2/c1-8(9-6-7-16-12(9)15)14-11-5-3-2-4-10(11)13/h2-5,14H,6-7H2,1H3/b9-8-

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Potential Energy
Epot(MMFF94)=65.3048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.231 g/mol  logS: -2.50357  SlogP: 2.4585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10799  Sterimol/B1: 2.16996  Sterimol/B2: 2.51186  Sterimol/B3: 4.3331
  Sterimol/B4: 5.70088  Sterimol/L: 12.8027 
 
 Surface and Volume Properties
  Accessible surface: 409.744  Positive charged surface: 246.053  Negative charged surface: 163.691  Volume: 203.5
  Hydrophobic surface: 339.445  Hydrophilic surface: 70.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00469499
AURORAFEINCHEMIE-ZINC04334920