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NANOSIN-ZINC00430212

MMsINC code: MMs02192503

Type: Neutral
Formula: C18H11ClFNO2
SMILES:   Cl\C(=C/c1ccccc1)\C=C\1/N=C(OC/1=O)c1ccccc1F
InChI:   InChI=1/C18H11ClFNO2/c19-13(10-12-6-2-1-3-7-12)11-16-18(22)23-17(21-16)14-8-4-5-9-15(14)20/h1-11H/b13-10-,16-11-

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=101.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.742 g/mol  logS: -6.68864  SlogP: 4.4018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136726  Sterimol/B1: 2.74005  Sterimol/B2: 2.80834  Sterimol/B3: 2.99275
  Sterimol/B4: 7.88047  Sterimol/L: 16.8477 
 
 Surface and Volume Properties
  Accessible surface: 535.243  Positive charged surface: 270.021  Negative charged surface: 265.222  Volume: 286.25
  Hydrophobic surface: 455.676  Hydrophilic surface: 79.567
 
 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.