MMsINC Database Search


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MMsINC code: MMs00091402

Type: Neutral
Formula: C₁₂H₉F₂NO₃

SMILES:

Fc1cc2c(ncc(C(OCC)=O)c2O)cc1F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0762 kcal/mol

Physical Properties
Molecular Weight: 253.204 g/mol	logS: -2.91037	SlogP: 2.3953	Reactive groups: 0

Topological Properties
Globularity: 0.0110752	Sterimol/B1: 2.40212	Sterimol/B2: 2.45278	Sterimol/B3: 3.48571
Sterimol/B4: 4.75775	Sterimol/L: 14.9067

Surface and Volume Properties
Accessible surface: 438.413	Positive charged surface: 261.235	Negative charged surface: 171.893	Volume: 211.875
Hydrophobic surface: 324.394	Hydrophilic surface: 114.019

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.