MMsINC Database Search


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MMsINC code: MMs00814874

Type: Neutral
Formula: C₁₇H₁₄F₃NO₂

SMILES:

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

InChI:

InChI=1/C17H14F3NO2/c18-17(19,20)16(21-11-12-6-2-1-3-7-12)10-15(23)13-8-4-5-9-14(13)22/h1-10,21-22H,11H2/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.767 kcal/mol

Physical Properties
Molecular Weight: 321.298 g/mol	logS: -4.51704	SlogP: 4.4972	Reactive groups: 1

Topological Properties
Globularity: 0.0599495	Sterimol/B1: 2.6189	Sterimol/B2: 3.58727	Sterimol/B3: 3.77983
Sterimol/B4: 7.6232	Sterimol/L: 15.2237

Surface and Volume Properties
Accessible surface: 536.539	Positive charged surface: 254.445	Negative charged surface: 282.094	Volume: 281.375
Hydrophobic surface: 377.57	Hydrophilic surface: 158.969

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

MMs00814875
CHEMBRIDGE-ZINC04955170