MMsINC Database Search


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MMsINC code: MMs03786901

Type: Neutral
Formula: C₁₃H₉F₂NO₂

SMILES:

Fc1cc(C(=O)Nc2ccc(F)cc2)c(O)cc1

InChI:

InChI=1/C13H9F2NO2/c14-8-1-4-10(5-2-8)16-13(18)11-7-9(15)3-6-12(11)17/h1-7,17H,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9942 kcal/mol

Physical Properties
Molecular Weight: 249.216 g/mol	logS: -3.58288	SlogP: 2.9227	Reactive groups: 0

Topological Properties
Globularity: 0.0251785	Sterimol/B1: 2.1109	Sterimol/B2: 3.25132	Sterimol/B3: 3.31884
Sterimol/B4: 5.06679	Sterimol/L: 14.4979

Surface and Volume Properties
Accessible surface: 435.525	Positive charged surface: 217.039	Negative charged surface: 218.486	Volume: 213.875
Hydrophobic surface: 361.479	Hydrophilic surface: 74.046

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.