MMsINC Database Search


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MMsINC code: MMs00849330

Type: Neutral
Formula: C₁₂H₉F₂NO₃

SMILES:

Fc1cc2c(N(C=C(C(O)=O)C2=O)CC)cc1F

InChI:

InChI=1/C12H9F2NO3/c1-2-15-5-7(12(17)18)11(16)6-3-8(13)9(14)4-10(6)15/h3-5H,2H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.966 kcal/mol

Physical Properties
Molecular Weight: 253.204 g/mol	logS: -2.96121	SlogP: 1.9559	Reactive groups: 1

Topological Properties
Globularity: 0.0564197	Sterimol/B1: 2.08044	Sterimol/B2: 2.41856	Sterimol/B3: 3.43198
Sterimol/B4: 8.06481	Sterimol/L: 12.2319

Surface and Volume Properties
Accessible surface: 422.581	Positive charged surface: 224.745	Negative charged surface: 197.836	Volume: 205.75
Hydrophobic surface: 261.52	Hydrophilic surface: 161.061

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00849331
CHEMDIV-ZINC00307134