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ENAMINE-ZINC03273865

 MMsINC code: MMs01344243
Type: Neutral
Formula: C22H14Cl2N2O2
SMILES:   Clc1ccccc1N1C(=O)/C(/c2c(cccc2)C1=O)=C/Nc1ccccc1Cl
InChI:   InChI=1/C22H14Cl2N2O2/c23-17-9-3-5-11-19(17)25-13-16-14-7-1-2-8-15(14)21(27)26(22(16)28)20-12-6-4-10-18(20)24/h1-13,25H/b16-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.506 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: 0.0530863  Sterimol/B1: 2.69834  Sterimol/B2: 3.47448  Sterimol/B3: 4.89084
  Sterimol/B4: 10.2002  Sterimol/L: 15.5575 
 
 Surface and Volume Properties
  Accessible surface: 617.886  Positive charged surface: 258.732  Negative charged surface: 359.155  Volume: 357.125
  Hydrophobic surface: 577.647  Hydrophilic surface: 40.239
 
 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


MMs01344244
ENAMINE-ZINC03273865