MMsINC Database Search


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MMsINC code: MMs00814906

Type: Neutral
Formula: C₁₇H₁₅F₂NO₂

SMILES:

FC(F)/C(/NCc1ccccc1)=C\C(=O)c1ccccc1O

InChI:

InChI=1/C17H15F2NO2/c18-17(19)14(20-11-12-6-2-1-3-7-12)10-16(22)13-8-4-5-9-15(13)21/h1-10,17,20-21H,11H2/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.152 kcal/mol

Physical Properties
Molecular Weight: 303.308 g/mol	logS: -3.96216	SlogP: 4.2	Reactive groups: 1

Topological Properties
Globularity: 0.0591278	Sterimol/B1: 2.64009	Sterimol/B2: 3.58964	Sterimol/B3: 3.76603
Sterimol/B4: 7.61462	Sterimol/L: 15.2296

Surface and Volume Properties
Accessible surface: 533.543	Positive charged surface: 275.648	Negative charged surface: 257.895	Volume: 278.5
Hydrophobic surface: 394.161	Hydrophilic surface: 139.382

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00814907
CHEMBRIDGE-ZINC04955231