MMsINC Database Search


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MMsINC code: MMs00722307

Type: Neutral
Formula: C₂₁H₁₄F₅NO₂

SMILES:

Fc1c(C(=O)NC(c2ccc(OC)cc2)c2ccccc2)c(F)c(F)c(F)c1F

InChI:

InChI=1/C21H14F5NO2/c1-29-13-9-7-12(8-10-13)20(11-5-3-2-4-6-11)27-21(28)14-15(22)17(24)19(26)18(25)16(14)23/h2-10,20H,1H3,(H,27,28)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3782 kcal/mol

Physical Properties
Molecular Weight: 407.338 g/mol	logS: -6.59209	SlogP: 5.0056	Reactive groups: 0

Topological Properties
Globularity: 0.171549	Sterimol/B1: 2.40606	Sterimol/B2: 3.0434	Sterimol/B3: 5.32559
Sterimol/B4: 9.76873	Sterimol/L: 15.5376

Surface and Volume Properties
Accessible surface: 616.175	Positive charged surface: 310.31	Negative charged surface: 305.865	Volume: 337
Hydrophobic surface: 574.948	Hydrophilic surface: 41.227

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

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.