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MMsINC code: MMs03381271

Type: Neutral
Formula: C₁₆H₁₇F₂NO₂

SMILES:

Fc1cc(cc(F)c1)CNCC(O)COc1ccccc1

InChI:

InChI=1/C16H17F2NO2/c17-13-6-12(7-14(18)8-13)9-19-10-15(20)11-21-16-4-2-1-3-5-16/h1-8,15,19-20H,9-11H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0762 kcal/mol

Physical Properties
Molecular Weight: 293.313 g/mol	logS: -3.35752	SlogP: 2.7607	Reactive groups: 0

Topological Properties
Globularity: 0.0477181	Sterimol/B1: 3.43753	Sterimol/B2: 3.69872	Sterimol/B3: 4.01642
Sterimol/B4: 4.20814	Sterimol/L: 18.6046

Surface and Volume Properties
Accessible surface: 557.245	Positive charged surface: 317.2	Negative charged surface: 240.045	Volume: 273.875
Hydrophobic surface: 489.59	Hydrophilic surface: 67.655

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03381272
PUBCHEM-ZINC05769588