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NANOSIN-ZINC00430936

 MMsINC code: MMs02192697
Type: Neutral
Formula: C18H12FNO2
SMILES:   Fc1ccc(cc1)\C=C\1/N=C(OC/1=O)\C=C\c1ccccc1
InChI:   InChI=1/C18H12FNO2/c19-15-9-6-14(7-10-15)12-16-18(21)22-17(20-16)11-8-13-4-2-1-3-5-13/h1-12H/b11-8+,16-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.297 g/mol  logS: -5.85781  SlogP: 3.8353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107746  Sterimol/B1: 2.68697  Sterimol/B2: 2.752  Sterimol/B3: 3.85095
  Sterimol/B4: 3.91439  Sterimol/L: 18.649 
 
 Surface and Volume Properties
  Accessible surface: 530.016  Positive charged surface: 262.659  Negative charged surface: 267.358  Volume: 274.625
  Hydrophobic surface: 457.39  Hydrophilic surface: 72.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.