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PUBCHEM-ZINC03746194

 MMsINC code: MMs03068292
Type: Ionized
Formula: C18H12ClF3NO4-
SMILES:   Clc1cc(-c2[nH]c3c(cc(OC(F)(F)F)cc3)c2CC(=O)[O-])c(OC)cc1
InChI:   InChI=1/C18H13ClF3NO4/c1-26-15-5-2-9(19)6-13(15)17-12(8-16(24)25)11-7-10(27-18(20,21)22)3-4-14(11)23-17/h2-7,23H,8H2,1H3,(H,24,25)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.744 g/mol  logS: -6.33528  SlogP: 4.10777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081483  Sterimol/B1: 2.05822  Sterimol/B2: 2.35385  Sterimol/B3: 4.96051
  Sterimol/B4: 8.2759  Sterimol/L: 16.4256 
 
 Surface and Volume Properties
  Accessible surface: 578.74  Positive charged surface: 242.829  Negative charged surface: 330.782  Volume: 317.375
  Hydrophobic surface: 369.855  Hydrophilic surface: 208.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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MMs03068291
PUBCHEM-ZINC03746194