MMsINC Database Search


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MMsINC code: MMs03071134

Type: Neutral
Formula: C₁₇H₈F₅NO₂

SMILES:

Fc1cc(F)cc2c1nc(cc2C(O)=O)-c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C17H8F5NO2/c18-10-5-11-12(16(24)25)7-14(23-15(11)13(19)6-10)8-2-1-3-9(4-8)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)=87.4399 kcal/mol

Physical Properties
Molecular Weight: 353.246 g/mol	logS: -5.98451	SlogP: 5.2085	Reactive groups: 0

Topological Properties
Globularity: 0.00724461	Sterimol/B1: 2.097	Sterimol/B2: 3.03376	Sterimol/B3: 3.85459
Sterimol/B4: 7.07076	Sterimol/L: 14.6487

Surface and Volume Properties
Accessible surface: 511.684	Positive charged surface: 184.596	Negative charged surface: 316.559	Volume: 269.875
Hydrophobic surface: 302.554	Hydrophilic surface: 209.13

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

MMs03071135
PUBCHEM-ZINC03756439