MMsINC Database Search


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MMsINC code: MMs03071654

Type: Neutral
Formula: C₁₇H₈ClF₄NO₂

SMILES:

Clc1cc(F)c2nc(cc(c2c1)C(O)=O)-c1ccccc1C(F)(F)F

InChI:

InChI=1/C17H8ClF4NO2/c18-8-5-10-11(16(24)25)7-14(23-15(10)13(19)6-8)9-3-1-2-4-12(9)17(20,21)22/h1-7H,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6631 kcal/mol

Physical Properties
Molecular Weight: 369.701 g/mol	logS: -6.42382	SlogP: 5.7228	Reactive groups: 0

Topological Properties
Globularity: 0.00814726	Sterimol/B1: 2.61873	Sterimol/B2: 2.65776	Sterimol/B3: 4.55826
Sterimol/B4: 6.35494	Sterimol/L: 15.3266

Surface and Volume Properties
Accessible surface: 509.336	Positive charged surface: 181.127	Negative charged surface: 317.64	Volume: 280.375
Hydrophobic surface: 336.271	Hydrophilic surface: 173.065

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03071655
PUBCHEM-ZINC03757098