MMsINC Database Search


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MMsINC code: MMs03071522

Type: Neutral
Formula: C₁₇H₈Cl₂F₃NO₂

SMILES:

Clc1cc(Cl)cc2c1nc(cc2C(O)=O)-c1ccccc1C(F)(F)F

InChI:

InChI=1/C17H8Cl2F3NO2/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)=102.57 kcal/mol

Physical Properties
Molecular Weight: 386.156 g/mol	logS: -6.86313	SlogP: 6.2371	Reactive groups: 0

Topological Properties
Globularity: 0.00816234	Sterimol/B1: 2.62041	Sterimol/B2: 2.65608	Sterimol/B3: 4.54598
Sterimol/B4: 7.23614	Sterimol/L: 15.3231

Surface and Volume Properties
Accessible surface: 517.457	Positive charged surface: 173.557	Negative charged surface: 333.33	Volume: 294.875
Hydrophobic surface: 351.865	Hydrophilic surface: 165.592

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

MMs03071523
PUBCHEM-ZINC03756911