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MMsINC code: MMs03067286

Type: Ionized
Formula: C₁₇H₁₀F₄NO₂-

SMILES:

Fc1ccc(cc1)-c1[nH]c2c(cccc2C(F)(F)F)c1CC(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9805 kcal/mol

Physical Properties
Molecular Weight: 336.264 g/mol	logS: -5.71281	SlogP: 3.59667	Reactive groups: 0

Topological Properties
Globularity: 0.0931407	Sterimol/B1: 3.2539	Sterimol/B2: 4.08337	Sterimol/B3: 4.99724
Sterimol/B4: 5.79655	Sterimol/L: 13.9945

Surface and Volume Properties
Accessible surface: 513.341	Positive charged surface: 192.179	Negative charged surface: 316.943	Volume: 271.125
Hydrophobic surface: 329.932	Hydrophilic surface: 183.409

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs03067285
PUBCHEM-ZINC03742353