MMsINC Database Search


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MMsINC code: MMs03067461

Type: Ionized
Formula: C₁₇H₁₀F₄NO₂-

SMILES:

Fc1c2[nH]c(-c3cc(ccc3)C(F)(F)F)c(c2ccc1)CC(=O)[O-]

InChI:

InChI=1/C17H11F4NO2/c18-13-6-2-5-11-12(8-14(23)24)15(22-16(11)13)9-3-1-4-10(7-9)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)=55.3281 kcal/mol

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

Topological Properties
Globularity: 0.113422	Sterimol/B1: 2.26974	Sterimol/B2: 4.06052	Sterimol/B3: 5.81024
Sterimol/B4: 5.98119	Sterimol/L: 14.4879

Surface and Volume Properties
Accessible surface: 515.997	Positive charged surface: 196.326	Negative charged surface: 314.805	Volume: 272.375
Hydrophobic surface: 316.277	Hydrophilic surface: 199.72

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

search links for this molecule:

Parent related molecule:

MMs03067460
PUBCHEM-ZINC03742550