MMsINC Database Search


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MMsINC code: MMs00053397

Type: Neutral
Formula: C₁₉H₉F₆NO₂

SMILES:

Fc1c(Oc2cc(NC(=O)c3cc(F)ccc3)ccc2)c(F)c(F)c(F)c1F

InChI:

InChI=1/C19H9F6NO2/c20-10-4-1-3-9(7-10)19(27)26-11-5-2-6-12(8-11)28-18-16(24)14(22)13(21)15(23)17(18)25/h1-8H,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6605 kcal/mol

Physical Properties
Molecular Weight: 397.274 g/mol	logS: -6.90746	SlogP: 5.5658	Reactive groups: 0

Topological Properties
Globularity: 0.0428218	Sterimol/B1: 2.4373	Sterimol/B2: 3.46168	Sterimol/B3: 4.10049
Sterimol/B4: 6.33229	Sterimol/L: 18.6328

Surface and Volume Properties
Accessible surface: 584.925	Positive charged surface: 235.098	Negative charged surface: 349.828	Volume: 303.375
Hydrophobic surface: 546.852	Hydrophilic surface: 38.073

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.