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CHEMBRIDGE-ZINC04825156

 MMsINC code: MMs00793813
Type: Neutral
Formula: C16H12Cl3NO4
SMILES:   Clc1cc(Cl)ccc1OC(C(=O)Nc1cc(Cl)ccc1C(O)=O)C
InChI:   InChI=1/C16H12Cl3NO4/c1-8(24-14-5-3-9(17)6-12(14)19)15(21)20-13-7-10(18)2-4-11(13)16(22)23/h2-8H,1H3,(H,20,21)(H,22,23)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.634 g/mol  logS: -5.93117  SlogP: 4.751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592248  Sterimol/B1: 2.01031  Sterimol/B2: 5.07662  Sterimol/B3: 5.16223
  Sterimol/B4: 5.91956  Sterimol/L: 17.1409 
 
 Surface and Volume Properties
  Accessible surface: 593.552  Positive charged surface: 231.557  Negative charged surface: 361.995  Volume: 311.75
  Hydrophobic surface: 462.306  Hydrophilic surface: 131.246
 
 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


MMs00793814
CHEMBRIDGE-ZINC04825156