MMsINC Database Search


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MMsINC code: MMs03068283

Type: Neutral
Formula: C₁₇H₁₂F₃NO₃

SMILES:

FC(F)(F)Oc1cc2c([nH]c(-c3ccccc3)c2CC(O)=O)cc1

InChI:

InChI=1/C17H12F3NO3/c18-17(19,20)24-11-6-7-14-12(8-11)13(9-15(22)23)16(21-14)10-4-2-1-3-5-10/h1-8,21H,9H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9442 kcal/mol

Physical Properties
Molecular Weight: 335.281 g/mol	logS: -5.29016	SlogP: 4.78047	Reactive groups: 0

Topological Properties
Globularity: 0.0393945	Sterimol/B1: 3.06957	Sterimol/B2: 3.14395	Sterimol/B3: 3.48655
Sterimol/B4: 6.65675	Sterimol/L: 16.317

Surface and Volume Properties
Accessible surface: 531.61	Positive charged surface: 233.923	Negative charged surface: 293.939	Volume: 278
Hydrophobic surface: 309.613	Hydrophilic surface: 221.997

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03068284
PUBCHEM-ZINC03746186