MMsINC Database Search


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MMsINC code: MMs00716376

Type: Neutral
Formula: C₁₄H₈F₅NO₂

SMILES:

Fc1c(NC(=O)c2cc(OC)ccc2)c(F)c(F)c(F)c1F

InChI:

InChI=1/C14H8F5NO2/c1-22-7-4-2-3-6(5-7)14(21)20-13-11(18)9(16)8(15)10(17)12(13)19/h2-5H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8416 kcal/mol

Physical Properties
Molecular Weight: 317.213 g/mol	logS: -4.88015	SlogP: 3.643	Reactive groups: 0

Topological Properties
Globularity: 0.0651764	Sterimol/B1: 2.3969	Sterimol/B2: 3.8265	Sterimol/B3: 3.96122
Sterimol/B4: 5.32886	Sterimol/L: 16.0123

Surface and Volume Properties
Accessible surface: 488.029	Positive charged surface: 230.492	Negative charged surface: 257.537	Volume: 239.625
Hydrophobic surface: 439.761	Hydrophilic surface: 48.268

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.