MMsINC Database Search


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MMsINC code: MMs00663511

Type: Neutral
Formula: C₁₅H₁₁F₄NO₂

SMILES:

Fc1ccccc1OCC(=O)Nc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C15H11F4NO2/c16-12-6-1-2-7-13(12)22-9-14(21)20-11-5-3-4-10(8-11)15(17,18)19/h1-8H,9H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.259 kcal/mol

Physical Properties
Molecular Weight: 313.25 g/mol	logS: -4.78322	SlogP: 4.1735	Reactive groups: 0

Topological Properties
Globularity: 0.0187033	Sterimol/B1: 2.48494	Sterimol/B2: 2.51503	Sterimol/B3: 3.57211
Sterimol/B4: 5.73075	Sterimol/L: 17.3231

Surface and Volume Properties
Accessible surface: 519.992	Positive charged surface: 229.672	Negative charged surface: 290.319	Volume: 254.625
Hydrophobic surface: 363.481	Hydrophilic surface: 156.511

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.