MMsINC Database Search


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MMsINC code: MMs03071079

Type: Ionized
Formula: C₁₃H₁₀F₂NO₂-

SMILES:

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

InChI:

InChI=1/C13H11F2NO2/c1-6(2)11-5-9(13(17)18)8-3-7(14)4-10(15)12(8)16-11/h3-6H,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0173 kcal/mol

Physical Properties
Molecular Weight: 250.224 g/mol	logS: -3.51016	SlogP: 1.9999	Reactive groups: 0

Topological Properties
Globularity: 0.091923	Sterimol/B1: 2.38982	Sterimol/B2: 4.40972	Sterimol/B3: 4.90676
Sterimol/B4: 5.76699	Sterimol/L: 12.4867

Surface and Volume Properties
Accessible surface: 440.087	Positive charged surface: 214.117	Negative charged surface: 219.932	Volume: 216.625
Hydrophobic surface: 303.525	Hydrophilic surface: 136.562

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:

MMs03071078
PUBCHEM-ZINC03756389