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MMsINC code: MMs03070673

Type: Neutral
Formula: C₁₈H₁₅F₂NO₂

SMILES:

Fc1cc(F)ccc1-c1[nH]c2c(c1CC(O)=O)c(cc(c2)C)C

InChI:

InChI=1/C18H15F2NO2/c1-9-5-10(2)17-13(8-16(22)23)18(21-15(17)6-9)12-4-3-11(19)7-14(12)20/h3-7,21H,8H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5886 kcal/mol

Physical Properties
Molecular Weight: 315.319 g/mol	logS: -5.63863	SlogP: 4.35701	Reactive groups: 0

Topological Properties
Globularity: 0.0949838	Sterimol/B1: 2.66645	Sterimol/B2: 3.56903	Sterimol/B3: 4.00372
Sterimol/B4: 7.2415	Sterimol/L: 15.2091

Surface and Volume Properties
Accessible surface: 523.927	Positive charged surface: 281.117	Negative charged surface: 239.887	Volume: 285.375
Hydrophobic surface: 422.01	Hydrophilic surface: 101.917

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03070674
PUBCHEM-ZINC03755096