MMsINC Database Search


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MMsINC code: MMs01440251

Type: Neutral
Formula: C₁₅H₉F₄NO₃

SMILES:

Fc1cc(F)ccc1C(OCC(=O)Nc1ccc(F)cc1F)=O

InChI:

InChI=1/C15H9F4NO3/c16-8-1-3-10(11(18)5-8)15(22)23-7-14(21)20-13-4-2-9(17)6-12(13)19/h1-6H,7H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6794 kcal/mol

Physical Properties
Molecular Weight: 327.233 g/mol	logS: -4.94296	SlogP: 3.0385	Reactive groups: 0

Topological Properties
Globularity: 0.0125308	Sterimol/B1: 2.42361	Sterimol/B2: 2.5556	Sterimol/B3: 2.96104
Sterimol/B4: 5.89721	Sterimol/L: 17.065

Surface and Volume Properties
Accessible surface: 520.777	Positive charged surface: 246.915	Negative charged surface: 273.862	Volume: 258.75
Hydrophobic surface: 442.307	Hydrophilic surface: 78.47

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.