MMsINC Database Search


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MMsINC code: MMs01415867

Type: Neutral
Formula: C₁₅H₁₀F₃NO₃

SMILES:

Fc1ccccc1C(OCC(=O)Nc1cc(F)c(F)cc1)=O

InChI:

InChI=1/C15H10F3NO3/c16-11-4-2-1-3-10(11)15(21)22-8-14(20)19-9-5-6-12(17)13(18)7-9/h1-7H,8H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9979 kcal/mol

Physical Properties
Molecular Weight: 309.243 g/mol	logS: -4.64798	SlogP: 2.8994	Reactive groups: 0

Topological Properties
Globularity: 0.0129374	Sterimol/B1: 2.41866	Sterimol/B2: 2.55548	Sterimol/B3: 2.97642
Sterimol/B4: 5.90392	Sterimol/L: 17.0085

Surface and Volume Properties
Accessible surface: 515.645	Positive charged surface: 253.76	Negative charged surface: 261.885	Volume: 254.75
Hydrophobic surface: 438.214	Hydrophilic surface: 77.431

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.