MMsINC Database Search


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MMsINC code: MMs03002290

Type: Neutral
Formula: C₁₂H₁₀ClF₆NO

SMILES:

ClC(F)(F)C(F)(F)C(F)(F)C(=O)NCCc1ccccc1

InChI:

InChI=1/C12H10ClF6NO/c13-12(18,19)11(16,17)10(14,15)9(21)20-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2879 kcal/mol

Physical Properties
Molecular Weight: 333.659 g/mol	logS: -4.52374	SlogP: 4.70717	Reactive groups: 1

Topological Properties
Globularity: 0.0529457	Sterimol/B1: 2.82286	Sterimol/B2: 3.55694	Sterimol/B3: 3.88174
Sterimol/B4: 3.89675	Sterimol/L: 16.8965

Surface and Volume Properties
Accessible surface: 501.54	Positive charged surface: 174.824	Negative charged surface: 326.716	Volume: 242.125
Hydrophobic surface: 249.095	Hydrophilic surface: 252.445

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.