MMsINC Database Search


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MMsINC code: MMs01246176

Type: Neutral
Formula: C₁₆H₁₁F₄NO₃

SMILES:

Fc1cc(ccc1)C(OCC(=O)Nc1cc(ccc1)C(F)(F)F)=O

InChI:

InChI=1/C16H11F4NO3/c17-12-5-1-3-10(7-12)15(23)24-9-14(22)21-13-6-2-4-11(8-13)16(18,19)20/h1-8H,9H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4161 kcal/mol

Physical Properties
Molecular Weight: 341.26 g/mol	logS: -5.11457	SlogP: 3.9515	Reactive groups: 0

Topological Properties
Globularity: 0.0194489	Sterimol/B1: 3.10462	Sterimol/B2: 3.43503	Sterimol/B3: 3.77537
Sterimol/B4: 4.8523	Sterimol/L: 18.0877

Surface and Volume Properties
Accessible surface: 555.675	Positive charged surface: 243.412	Negative charged surface: 312.263	Volume: 276.5
Hydrophobic surface: 369.891	Hydrophilic surface: 185.784

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.