MMsINC Database Search


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MMsINC code: MMs02349958

Type: Ionized
Formula: C₁₈H₁₁F₃NO₃-

SMILES:

FC(F)(F)c1c2nc(cc(c2ccc1)C(=O)[O-])-c1ccc(OC)cc1

InChI:

InChI=1/C18H12F3NO3/c1-25-11-7-5-10(6-8-11)15-9-13(17(23)24)12-3-2-4-14(16(12)22-15)18(19,20)21/h2-9H,1H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0025 kcal/mol

Physical Properties
Molecular Weight: 346.284 g/mol	logS: -5.70538	SlogP: 3.6042	Reactive groups: 0

Topological Properties
Globularity: 0.0212497	Sterimol/B1: 2.66103	Sterimol/B2: 3.04487	Sterimol/B3: 5.31441
Sterimol/B4: 6.16425	Sterimol/L: 16.5027

Surface and Volume Properties
Accessible surface: 530.419	Positive charged surface: 240.433	Negative charged surface: 279.923	Volume: 287.125
Hydrophobic surface: 337.342	Hydrophilic surface: 193.077

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02349957
NCID-ZINC01726235