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CHEMBLOCK-ZINC00220168

 MMsINC code: MMs00502746
Type: Neutral
Formula: C14H12FNO2
SMILES:   Fc1ccc(\N=C\c2c(cc(O)cc2O)C)cc1
InChI:   InChI=1/C14H12FNO2/c1-9-6-12(17)7-14(18)13(9)8-16-11-4-2-10(15)3-5-11/h2-8,17-18H,1H3/b16-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.253 g/mol  logS: -3.35462  SlogP: 3.29592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039664  Sterimol/B1: 2.16826  Sterimol/B2: 2.54768  Sterimol/B3: 3.32799
  Sterimol/B4: 6.55189  Sterimol/L: 14.9988 
 
 Surface and Volume Properties
  Accessible surface: 463.179  Positive charged surface: 267.125  Negative charged surface: 196.054  Volume: 229.125
  Hydrophobic surface: 363.702  Hydrophilic surface: 99.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.