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ENAMINE-ZINC03273899

 MMsINC code: MMs01344264
Type: Neutral
Formula: C22H14Cl2N2O2
SMILES:   Clc1ccccc1N1C(=O)/C(/c2c(cccc2)C1=O)=C/Nc1cc(Cl)ccc1
InChI:   InChI=1/C22H14Cl2N2O2/c23-14-6-5-7-15(12-14)25-13-18-16-8-1-2-9-17(16)21(27)26(22(18)28)20-11-4-3-10-19(20)24/h1-13,25H/b18-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.272 g/mol  logS: -7.10013  SlogP: 5.6334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523065  Sterimol/B1: 2.72078  Sterimol/B2: 3.47656  Sterimol/B3: 4.89022
  Sterimol/B4: 10.0049  Sterimol/L: 15.8146 
 
 Surface and Volume Properties
  Accessible surface: 626.699  Positive charged surface: 254.132  Negative charged surface: 372.566  Volume: 357.25
  Hydrophobic surface: 579.537  Hydrophilic surface: 47.162
 
 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


MMs01344265
ENAMINE-ZINC03273899