MMsINC Database Search


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MMsINC code: MMs02175365

Type: Ionized
Formula: C₁₂H₁₀F₂NO₄-

SMILES:

FC(F)Oc1ccc(cc1)\C=C(\NC(=O)C)/C(=O)[O-]

InChI:

InChI=1/C12H11F2NO4/c1-7(16)15-10(11(17)18)6-8-2-4-9(5-3-8)19-12(13)14/h2-6,12H,1H3,(H,15,16)(H,17,18)/p-1/b10-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9908 kcal/mol

Physical Properties
Molecular Weight: 270.211 g/mol	logS: -2.50028	SlogP: 0.9348	Reactive groups: 0

Topological Properties
Globularity: 0.0958379	Sterimol/B1: 2.05743	Sterimol/B2: 3.03932	Sterimol/B3: 4.16849
Sterimol/B4: 6.79239	Sterimol/L: 13.7276

Surface and Volume Properties
Accessible surface: 471.036	Positive charged surface: 216.504	Negative charged surface: 254.533	Volume: 225.375
Hydrophobic surface: 260.615	Hydrophilic surface: 210.421

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02175364
MAYBRIDGE-ZINC04710232