MMsINC Database Search


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MMsINC code: MMs01829158

Type: Neutral
Formula: C₁₃H₁₀F₇NO₃

SMILES:

FC(F)(C(F)(F)C(F)(F)F)C(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C13H10F7NO3/c1-2-24-9(22)7-3-5-8(6-4-7)21-10(23)11(14,15)12(16,17)13(18,19)20/h3-6H,2H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4103 kcal/mol

Physical Properties
Molecular Weight: 361.213 g/mol	logS: -4.78558	SlogP: 4.8944	Reactive groups: 1

Topological Properties
Globularity: 0.0256064	Sterimol/B1: 3.03014	Sterimol/B2: 3.05957	Sterimol/B3: 3.55303
Sterimol/B4: 4.70387	Sterimol/L: 18.225

Surface and Volume Properties
Accessible surface: 531.052	Positive charged surface: 215.604	Negative charged surface: 315.448	Volume: 259.25
Hydrophobic surface: 242.4	Hydrophilic surface: 288.652

Pharmacophoric Properties
Hydrogen bond donors: 1	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.