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CHEMBRIDGE-ZINC04649193

 MMsINC code: MMs00774262
Type: Neutral
Formula: C17H15Cl2NO4
SMILES:   Clc1cc(C)c(OC(C(=O)Nc2cc(Cl)ccc2C(O)=O)C)cc1
InChI:   InChI=1/C17H15Cl2NO4/c1-9-7-11(18)4-6-15(9)24-10(2)16(21)20-14-8-12(19)3-5-13(14)17(22)23/h3-8,10H,1-2H3,(H,20,21)(H,22,23)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.216 g/mol  logS: -5.35735  SlogP: 4.40602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726502  Sterimol/B1: 3.11177  Sterimol/B2: 3.48791  Sterimol/B3: 4.6629
  Sterimol/B4: 7.46976  Sterimol/L: 16.6849 
 
 Surface and Volume Properties
  Accessible surface: 593.456  Positive charged surface: 276.472  Negative charged surface: 316.985  Volume: 315.625
  Hydrophobic surface: 463.016  Hydrophilic surface: 130.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00774263
CHEMBRIDGE-ZINC04649193