MMsINC Database Search


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MMsINC code: MMs03071095

Type: Ionized
Formula: C₁₆H₇F₃NO₂-

SMILES:

Fc1cc(F)cc2c1nc(cc2C(=O)[O-])-c1ccc(F)cc1

InChI:

InChI=1/C16H8F3NO2/c17-9-3-1-8(2-4-9)14-7-12(16(21)22)11-5-10(18)6-13(19)15(11)20-14/h1-7H,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4661 kcal/mol

Physical Properties
Molecular Weight: 302.231 g/mol	logS: -5.48339	SlogP: 2.6826	Reactive groups: 0

Topological Properties
Globularity: 0.0214418	Sterimol/B1: 2.48048	Sterimol/B2: 3.11912	Sterimol/B3: 3.49071
Sterimol/B4: 6.88243	Sterimol/L: 14.8065

Surface and Volume Properties
Accessible surface: 478.09	Positive charged surface: 182.851	Negative charged surface: 284.729	Volume: 245.5
Hydrophobic surface: 378.293	Hydrophilic surface: 99.797

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

search links for this molecule:

Parent related molecule:

MMs03071094
PUBCHEM-ZINC03756403