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CHEMBRIDGE-ZINC04907559

MMsINC code: MMs00810678

Type: Neutral
Formula: C17H12FNO
SMILES:   Fc1ccc(cc1)\C=C\c1nc2c(cc1)cccc2O
InChI:   InChI=1/C17H12FNO/c18-14-8-4-12(5-9-14)6-10-15-11-7-13-2-1-3-16(20)17(13)19-15/h1-11,20H/b10-6+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=75.2664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.287 g/mol  logS: -4.30665  SlogP: 4.2499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00134841  Sterimol/B1: 2.12856  Sterimol/B2: 2.19172  Sterimol/B3: 4.08403
  Sterimol/B4: 4.95275  Sterimol/L: 16.5574 
 
 Surface and Volume Properties
  Accessible surface: 502.599  Positive charged surface: 250.101  Negative charged surface: 246.963  Volume: 252.25
  Hydrophobic surface: 436.522  Hydrophilic surface: 66.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.