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NANOSIN-ZINC00430129

 MMsINC code: MMs02192490
Type: Tautomer
Formula: C17H11ClFNO2
SMILES:   Clc1cccc(F)c1\C=C\1/N=C(OC/1=O)c1ccc(cc1)C
InChI:   InChI=1/C17H11ClFNO2/c1-10-5-7-11(8-6-10)16-20-15(17(21)22-16)9-12-13(18)3-2-4-14(12)19/h2-9H,1H3/b15-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.731 g/mol  logS: -6.5602  SlogP: 4.13202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212719  Sterimol/B1: 2.75805  Sterimol/B2: 3.70837  Sterimol/B3: 3.81638
  Sterimol/B4: 3.88343  Sterimol/L: 17.2346 
 
 Surface and Volume Properties
  Accessible surface: 524.708  Positive charged surface: 255.371  Negative charged surface: 269.337  Volume: 274.25
  Hydrophobic surface: 466.595  Hydrophilic surface: 58.113
 
 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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Parent related molecule:


MMs02192489
NANOSIN-ZINC00430129