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MMsINC code: MMs03068309

Type: Neutral
Formula: C₁₈H₁₄F₃NO₃

SMILES:

FC(F)(F)Oc1cc2c([nH]c(-c3ccc(cc3)C)c2CC(O)=O)cc1

InChI:

InChI=1/C18H14F3NO3/c1-10-2-4-11(5-3-10)17-14(9-16(23)24)13-8-12(25-18(19,20)21)6-7-15(13)22-17/h2-8,22H,9H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5873 kcal/mol

Physical Properties
Molecular Weight: 349.308 g/mol	logS: -5.76408	SlogP: 5.08889	Reactive groups: 0

Topological Properties
Globularity: 0.0325897	Sterimol/B1: 3.06717	Sterimol/B2: 3.14581	Sterimol/B3: 3.77106
Sterimol/B4: 6.52639	Sterimol/L: 17.2896

Surface and Volume Properties
Accessible surface: 558.95	Positive charged surface: 258.938	Negative charged surface: 296.172	Volume: 294.75
Hydrophobic surface: 336.984	Hydrophilic surface: 221.966

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03068310
PUBCHEM-ZINC03746220