MMsINC Database Search


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MMsINC code: MMs02122714

Type: Ionized
Formula: C₁₅H₉F₃NO₃-

SMILES:

FC(F)(F)c1ccccc1C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C15H10F3NO3/c16-15(17,18)11-7-3-1-5-9(11)13(20)19-12-8-4-2-6-10(12)14(21)22/h1-8H,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2987 kcal/mol

Physical Properties
Molecular Weight: 308.235 g/mol	logS: -4.64127	SlogP: 2.6327	Reactive groups: 0

Topological Properties
Globularity: 0.0389252	Sterimol/B1: 2.13945	Sterimol/B2: 3.0236	Sterimol/B3: 3.60927
Sterimol/B4: 6.51367	Sterimol/L: 14.0577

Surface and Volume Properties
Accessible surface: 475.05	Positive charged surface: 186.676	Negative charged surface: 288.374	Volume: 249.5
Hydrophobic surface: 295.46	Hydrophilic surface: 179.59

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02122713
KEYORGANICS-ZINC04104975