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KEYORGANICS-ZINC01394663

MMsINC code: MMs02102236

Type: Neutral
Formula: C20H16FNO2
SMILES:   Fc1ccc(cc1)CNC(=O)C1Oc2c(C1)c1c(cc2)cccc1
InChI:   InChI=1/C20H16FNO2/c21-15-8-5-13(6-9-15)12-22-20(23)19-11-17-16-4-2-1-3-14(16)7-10-18(17)24-19/h1-10,19H,11-12H2,(H,22,23)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.0072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.351 g/mol  logS: -5.73246  SlogP: 3.86517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330269  Sterimol/B1: 3.10374  Sterimol/B2: 3.35585  Sterimol/B3: 3.45147
  Sterimol/B4: 6.95912  Sterimol/L: 17.1111 
 
 Surface and Volume Properties
  Accessible surface: 578.9  Positive charged surface: 309.838  Negative charged surface: 257.99  Volume: 303
  Hydrophobic surface: 515.955  Hydrophilic surface: 62.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.