MMsINC Database Search


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MMsINC code: MMs01447572

Type: Neutral
Formula: C₁₇H₁₂F₇NO₃

SMILES:

Fc1ccccc1OCC(=O)Nc1cc(ccc1OCC(F)(F)F)C(F)(F)F

InChI:

InChI=1/C17H12F7NO3/c18-11-3-1-2-4-13(11)27-8-15(26)25-12-7-10(17(22,23)24)5-6-14(12)28-9-16(19,20)21/h1-7H,8-9H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.862 kcal/mol

Physical Properties
Molecular Weight: 411.273 g/mol	logS: -5.91659	SlogP: 5.5345	Reactive groups: 0

Topological Properties
Globularity: 0.0208319	Sterimol/B1: 2.19821	Sterimol/B2: 3.30799	Sterimol/B3: 4.65847
Sterimol/B4: 7.38553	Sterimol/L: 16.0433

Surface and Volume Properties
Accessible surface: 612.831	Positive charged surface: 239.147	Negative charged surface: 373.685	Volume: 308.75
Hydrophobic surface: 350.447	Hydrophilic surface: 262.384

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.