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MMsINC code: MMs01192433

Type: Neutral
Formula: C₂₀H₁₅F₃NO₃-

SMILES:

FC(F)(F)c1cc(ccc1)Cn1c2c(cc1C(=O)[O-])c(OCC=C)ccc2

InChI:

InChI=1/C20H16F3NO3/c1-2-9-27-18-8-4-7-16-15(18)11-17(19(25)26)24(16)12-13-5-3-6-14(10-13)20(21,22)23/h2-8,10-11H,1,9,12H2,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4612 kcal/mol

Physical Properties
Molecular Weight: 374.338 g/mol	logS: -5.32262	SlogP: 4.2146	Reactive groups: 0

Topological Properties
Globularity: 0.122635	Sterimol/B1: 2.16432	Sterimol/B2: 4.64678	Sterimol/B3: 5.65796
Sterimol/B4: 6.53297	Sterimol/L: 15.6902

Surface and Volume Properties
Accessible surface: 596.875	Positive charged surface: 261	Negative charged surface: 330.727	Volume: 326.75
Hydrophobic surface: 350.321	Hydrophilic surface: 246.554

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules

MMs01192434
COMGENEX-ZINC06713549