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ENAMINE-ZINC03223490

 MMsINC code: MMs01314782
Type: Neutral
Formula: C22H13ClF2N2O2
SMILES:   Clc1cc(N2C(=O)/C(/c3c(cccc3)C2=O)=C/Nc2c(F)cccc2F)ccc1
InChI:   InChI=1/C22H13ClF2N2O2/c23-13-5-3-6-14(11-13)27-21(28)16-8-2-1-7-15(16)17(22(27)29)12-26-20-18(24)9-4-10-19(20)25/h1-12,26H/b17-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.807 g/mol  logS: -6.9558  SlogP: 5.2582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624053  Sterimol/B1: 2.69381  Sterimol/B2: 3.32201  Sterimol/B3: 4.79784
  Sterimol/B4: 10.531  Sterimol/L: 15.5505 
 
 Surface and Volume Properties
  Accessible surface: 626.101  Positive charged surface: 274.744  Negative charged surface: 351.357  Volume: 347.875
  Hydrophobic surface: 571.602  Hydrophilic surface: 54.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01314783
ENAMINE-ZINC03223490