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CHEMBLOCK-ZINC01445892

 MMsINC code: MMs00528131
Type: Ionized
Formula: C19H17F3NO4-
SMILES:   FC(F)(F)Oc1ccc(NC(=O)CC(Cc2ccc(cc2)C)C(=O)[O-])cc1
InChI:   InChI=1/C19H18F3NO4/c1-12-2-4-13(5-3-12)10-14(18(25)26)11-17(24)23-15-6-8-16(9-7-15)27-19(20,21)22/h2-9,14H,10-11H2,1H3,(H,23,24)(H,25,26)/p-1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.342 g/mol  logS: -4.97428  SlogP: 3.25089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078803  Sterimol/B1: 2.37112  Sterimol/B2: 3.90711  Sterimol/B3: 4.00764
  Sterimol/B4: 7.28685  Sterimol/L: 19.1168 
 
 Surface and Volume Properties
  Accessible surface: 617.428  Positive charged surface: 285.379  Negative charged surface: 332.05  Volume: 330.5
  Hydrophobic surface: 415.065  Hydrophilic surface: 202.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs00528130
CHEMBLOCK-ZINC01445892