MMsINC Database Search


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MMsINC code: MMs02285902

Type: Neutral
Formula: C₁₇H₁₆F₃NO₂

SMILES:

FC(F)(F)c1ccccc1Nc1cc(ccc1C(OCC)=O)C

InChI:

InChI=1/C17H16F3NO2/c1-3-23-16(22)12-9-8-11(2)10-15(12)21-14-7-5-4-6-13(14)17(18,19)20/h4-10,21H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3065 kcal/mol

Physical Properties
Molecular Weight: 323.314 g/mol	logS: -5.24461	SlogP: 5.24562	Reactive groups: 0

Topological Properties
Globularity: 0.231889	Sterimol/B1: 2.39853	Sterimol/B2: 4.11941	Sterimol/B3: 4.69222
Sterimol/B4: 10.8494	Sterimol/L: 12.3739

Surface and Volume Properties
Accessible surface: 546.478	Positive charged surface: 304.661	Negative charged surface: 241.817	Volume: 290.25
Hydrophobic surface: 413.992	Hydrophilic surface: 132.486

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.