MMsINC Database Search


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MMsINC code: MMs00543482

Type: Ionized
Formula: C₁₁H₈F₄NO₄-

SMILES:

FC(OC)(C(=O)Nc1ccccc1C(=O)[O-])C(F)(F)F

InChI:

InChI=1/C11H9F4NO4/c1-20-10(12,11(13,14)15)9(19)16-7-5-3-2-4-6(7)8(17)18/h2-5H,1H3,(H,16,19)(H,17,18)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2904 kcal/mol

Physical Properties
Molecular Weight: 294.18 g/mol	logS: -3.4221	SlogP: 1.7029	Reactive groups: 1

Topological Properties
Globularity: 0.152017	Sterimol/B1: 2.05408	Sterimol/B2: 3.39472	Sterimol/B3: 5.65316
Sterimol/B4: 5.78017	Sterimol/L: 12.4764

Surface and Volume Properties
Accessible surface: 443.685	Positive charged surface: 189.341	Negative charged surface: 254.344	Volume: 217.125
Hydrophobic surface: 236.025	Hydrophilic surface: 207.66

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00543481
CHEMBLOCK-ZINC04141938