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PUBCHEM-ZINC00027028

 MMsINC code: MMs02627021
Type: Neutral
Formula: C18H18FNO2
SMILES:   Fc1cc2c(NC(=O)C(CC(C)C)=C2OC#CC2CC2)cc1
InChI:   InChI=1/C18H18FNO2/c1-11(2)9-15-17(22-8-7-12-3-4-12)14-10-13(19)5-6-16(14)20-18(15)21/h5-6,10-12H,3-4,9H2,1-2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=53.9099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.345 g/mol  logS: -5.98762  SlogP: 3.92251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831569  Sterimol/B1: 2.79109  Sterimol/B2: 3.83792  Sterimol/B3: 4.71034
  Sterimol/B4: 7.04517  Sterimol/L: 13.9264 
 
 Surface and Volume Properties
  Accessible surface: 554.098  Positive charged surface: 346.662  Negative charged surface: 207.436  Volume: 291
  Hydrophobic surface: 423.114  Hydrophilic surface: 130.984
 
 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: no related molecules available.