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CHEMBLOCK-ZINC04581060

 MMsINC code: MMs00559441
Type: Neutral
Formula: C18H15ClF3NO4
SMILES:   Clc1ccc(cc1)CC(CC(O)=O)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChI:   InChI=1/C18H15ClF3NO4/c19-13-3-1-11(2-4-13)9-12(10-16(24)25)17(26)23-14-5-7-15(8-6-14)27-18(20,21)22/h1-8,12H,9-10H2,(H,23,26)(H,24,25)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.768 g/mol  logS: -4.9742  SlogP: 4.93057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543391  Sterimol/B1: 2.6659  Sterimol/B2: 4.13546  Sterimol/B3: 4.44247
  Sterimol/B4: 4.86875  Sterimol/L: 19.8298 
 
 Surface and Volume Properties
  Accessible surface: 605.815  Positive charged surface: 252.958  Negative charged surface: 352.858  Volume: 325.5
  Hydrophobic surface: 387.847  Hydrophilic surface: 217.968
 
 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


MMs00559442
CHEMBLOCK-ZINC04581060