MMsINC Database Search


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MMsINC code: MMs00725907

Type: Neutral
Formula: C₁₇H₁₂ClF₅N₂O₂

SMILES:

Clc1cc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)ccc1N1CCOCC1

InChI:

InChI=1/C17H12ClF5N2O2/c18-9-7-8(1-2-10(9)25-3-5-27-6-4-25)24-17(26)11-12(19)14(21)16(23)15(22)13(11)20/h1-2,7H,3-6H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.93 kcal/mol

Physical Properties
Molecular Weight: 406.738 g/mol	logS: -5.78295	SlogP: 4.1244	Reactive groups: 0

Topological Properties
Globularity: 0.0528964	Sterimol/B1: 3.37516	Sterimol/B2: 3.47842	Sterimol/B3: 4.49793
Sterimol/B4: 4.92825	Sterimol/L: 17.6335

Surface and Volume Properties
Accessible surface: 587.19	Positive charged surface: 295.366	Negative charged surface: 291.825	Volume: 307.875
Hydrophobic surface: 524.258	Hydrophilic surface: 62.932

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.