MMsINC Database Search


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MMsINC code: MMs03072393

Type: Ionized
Formula: C₁₇H₉F₃NO₂-

SMILES:

FC(F)(F)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C17H10F3NO2/c18-17(19,20)11-7-5-10(6-8-11)15-9-13(16(22)23)12-3-1-2-4-14(12)21-15/h1-9H,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8368 kcal/mol

Physical Properties
Molecular Weight: 316.258 g/mol	logS: -5.655	SlogP: 3.5956	Reactive groups: 0

Topological Properties
Globularity: 0.0172197	Sterimol/B1: 2.58651	Sterimol/B2: 2.83622	Sterimol/B3: 3.60112
Sterimol/B4: 6.59735	Sterimol/L: 15.3925

Surface and Volume Properties
Accessible surface: 501.869	Positive charged surface: 181.542	Negative charged surface: 310.623	Volume: 263.875
Hydrophobic surface: 300.951	Hydrophilic surface: 200.918

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03072392
PUBCHEM-ZINC03757850