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ENAMINE-ZINC06199995

 MMsINC code: MMs01659533
Type: Neutral
Formula: C22H17Cl2NO2
SMILES:   Clc1cc(Cl)ccc1\C=C/1\CC(Cc2c\1nc1c(cccc1)c2C(O)=O)C
InChI:   InChI=1/C22H17Cl2NO2/c1-12-8-14(10-13-6-7-15(23)11-18(13)24)21-17(9-12)20(22(26)27)16-4-2-3-5-19(16)25-21/h2-7,10-12H,8-9H2,1H3,(H,26,27)/b14-10+/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.289 g/mol  logS: -6.91742  SlogP: 6.36267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500855  Sterimol/B1: 2.21445  Sterimol/B2: 3.71554  Sterimol/B3: 3.77428
  Sterimol/B4: 9.1393  Sterimol/L: 17.4184 
 
 Surface and Volume Properties
  Accessible surface: 621.792  Positive charged surface: 286.077  Negative charged surface: 330.179  Volume: 353.5
  Hydrophobic surface: 500.78  Hydrophilic surface: 121.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01659534
ENAMINE-ZINC06199995