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PUBCHEM-ZINC06175819

MMsINC code: MMs03581924

Type: Ionized
Formula: C₂₃H₁₇F₃NO₂-

SMILES:

FC(F)(F)c1ccc(cc1)\C=C\1/CC(Cc2c/1nc1c(cccc1)c2C(=O)[O-])C

InChI:

InChI=1/C23H18F3NO2/c1-13-10-15(12-14-6-8-16(9-7-14)23(24,25)26)21-18(11-13)20(22(28)29)17-4-2-3-5-19(17)27-21/h2-9,12-13H,10-11H2,1H3,(H,28,29)/p-1/b15-12-/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.082 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 396.388 g/mol	logS: -6.76584	SlogP: 5.05147	Reactive groups: 0

Topological Properties
Globularity: 0.0795737	Sterimol/B1: 2.53791	Sterimol/B2: 3.44176	Sterimol/B3: 3.85481
Sterimol/B4: 10.1678	Sterimol/L: 14.7141

Surface and Volume Properties
Accessible surface: 603.186	Positive charged surface: 284.302	Negative charged surface: 313.874	Volume: 350.625
Hydrophobic surface: 400.792	Hydrophilic surface: 202.394

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs03581923
PUBCHEM-ZINC06175819