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MMsINC code: MMs03067283

Type: Neutral
Formula: C₁₇H₁₁F₄NO₂

SMILES:

Fc1cc(ccc1)-c1[nH]c2c(cccc2C(F)(F)F)c1CC(O)=O

InChI:

InChI=1/C17H11F4NO2/c18-10-4-1-3-9(7-10)15-12(8-14(23)24)11-5-2-6-13(16(11)22-15)17(19,20)21/h1-7,22H,8H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7377 kcal/mol

Physical Properties
Molecular Weight: 337.272 g/mol	logS: -5.45236	SlogP: 4.93137	Reactive groups: 0

Topological Properties
Globularity: 0.0653825	Sterimol/B1: 2.38052	Sterimol/B2: 2.41495	Sterimol/B3: 3.9569
Sterimol/B4: 8.06581	Sterimol/L: 13.7137

Surface and Volume Properties
Accessible surface: 510.486	Positive charged surface: 210.712	Negative charged surface: 296.034	Volume: 273.25
Hydrophobic surface: 320.301	Hydrophilic surface: 190.185

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

MMs03067284
PUBCHEM-ZINC03742352