MMsINC Database Search


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MMsINC code: MMs02865188

Type: Ionized
Formula: C₁₄H₉F₃NO₂-

SMILES:

FC(F)(F)c1ccccc1Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H10F3NO2/c15-14(16,17)10-6-2-4-8-12(10)18-11-7-3-1-5-9(11)13(19)20/h1-8,18H,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0219 kcal/mol

Physical Properties
Molecular Weight: 280.225 g/mol	logS: -4.2916	SlogP: 3.124	Reactive groups: 0

Topological Properties
Globularity: 0.0797173	Sterimol/B1: 2.79664	Sterimol/B2: 3.36139	Sterimol/B3: 3.57215
Sterimol/B4: 5.59872	Sterimol/L: 12.6751

Surface and Volume Properties
Accessible surface: 449.922	Positive charged surface: 179.933	Negative charged surface: 269.989	Volume: 231.25
Hydrophobic surface: 292.302	Hydrophilic surface: 157.62

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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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Parent related molecule:

MMs02865187
PUBCHEM-ZINC02046924