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NANOSIN-ZINC00430341

 MMsINC code: MMs02192548
Type: Neutral
Formula: C16H8Cl2FNO2
SMILES:   Clc1cc(Cl)ccc1C=1OC(=O)/C(/N=1)=C\c1ccc(F)cc1
InChI:   InChI=1/C16H8Cl2FNO2/c17-10-3-6-12(13(18)8-10)15-20-14(16(21)22-15)7-9-1-4-11(19)5-2-9/h1-8H/b14-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.149 g/mol  logS: -6.82057  SlogP: 4.477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165767  Sterimol/B1: 2.097  Sterimol/B2: 3.041  Sterimol/B3: 3.28939
  Sterimol/B4: 5.22313  Sterimol/L: 17.7734 
 
 Surface and Volume Properties
  Accessible surface: 520.717  Positive charged surface: 206.617  Negative charged surface: 314.1  Volume: 274.75
  Hydrophobic surface: 463.144  Hydrophilic surface: 57.573
 
 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.