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CHEMDIV-ZINC03583840

 MMsINC code: MMs00910949
Type: Neutral
Formula: C18H9ClF2N2O3
SMILES:   Clc1ccccc1-c1noc(C)c1C(Oc1cc(F)c(C#N)c(F)c1)=O
InChI:   InChI=1/C18H9ClF2N2O3/c1-9-16(17(23-26-9)11-4-2-3-5-13(11)19)18(24)25-10-6-14(20)12(8-22)15(21)7-10/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.73 g/mol  logS: -6.52904  SlogP: 4.6725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07324  Sterimol/B1: 2.3059  Sterimol/B2: 2.88124  Sterimol/B3: 4.42107
  Sterimol/B4: 9.98486  Sterimol/L: 15.1345 
 
 Surface and Volume Properties
  Accessible surface: 571.02  Positive charged surface: 220.589  Negative charged surface: 350.432  Volume: 307
  Hydrophobic surface: 447.614  Hydrophilic surface: 123.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.