MMsINC Database Search


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MMsINC code: MMs01688022

Type: Ionized
Formula: C₁₉H₁₄F₃O₄-

SMILES:

FC(F)(F)c1ccccc1\C=C\C(=O)c1ccc(OC(C(=O)[O-])C)cc1

InChI:

InChI=1/C19H15F3O4/c1-12(18(24)25)26-15-9-6-14(7-10-15)17(23)11-8-13-4-2-3-5-16(13)19(20,21)22/h2-12H,1H3,(H,24,25)/p-1/b11-8+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.502 kcal/mol

Physical Properties
Molecular Weight: 363.311 g/mol	logS: -5.65394	SlogP: 3.4302	Reactive groups: 1

Topological Properties
Globularity: 0.0346959	Sterimol/B1: 2.16765	Sterimol/B2: 3.92836	Sterimol/B3: 5.25543
Sterimol/B4: 5.93738	Sterimol/L: 18.1284

Surface and Volume Properties
Accessible surface: 600.358	Positive charged surface: 254.487	Negative charged surface: 345.871	Volume: 315.625
Hydrophobic surface: 362.396	Hydrophilic surface: 237.962

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01688021
ENAMINE-ZINC06628306