MMsINC Database Search


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MMsINC code: MMs03071083

Type: Ionized
Formula: C₁₅H₁₂F₂NO₂-

SMILES:

Fc1cc(F)cc2c1nc(cc2C(=O)[O-])C1CCCC1

InChI:

InChI=1/C15H13F2NO2/c16-9-5-10-11(15(19)20)7-13(8-3-1-2-4-8)18-14(10)12(17)6-9/h5-8H,1-4H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9031 kcal/mol

Physical Properties
Molecular Weight: 276.262 g/mol	logS: -4.43856	SlogP: 2.5341	Reactive groups: 0

Topological Properties
Globularity: 0.071615	Sterimol/B1: 3.30228	Sterimol/B2: 3.43413	Sterimol/B3: 4.72155
Sterimol/B4: 5.42965	Sterimol/L: 13.6125

Surface and Volume Properties
Accessible surface: 463.38	Positive charged surface: 244.948	Negative charged surface: 213.718	Volume: 242.875
Hydrophobic surface: 366.636	Hydrophilic surface: 96.744

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:

MMs03071082
PUBCHEM-ZINC03756392