MMsINC Database Search


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MMsINC code: MMs00796205

Type: Ionized
Formula: C₁₈H₁₀F₃O₅-

SMILES:

FC(F)(F)C=1Oc2c(ccc(OC)c2)C(=O)C=1c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C18H11F3O5/c1-25-11-6-7-12-13(8-11)26-16(18(19,20)21)14(15(12)22)9-2-4-10(5-3-9)17(23)24/h2-8H,1H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4566 kcal/mol

Physical Properties
Molecular Weight: 363.267 g/mol	logS: -5.9213	SlogP: 3.0273	Reactive groups: 1

Topological Properties
Globularity: 0.0444853	Sterimol/B1: 3.3813	Sterimol/B2: 3.55155	Sterimol/B3: 3.68136
Sterimol/B4: 5.64487	Sterimol/L: 17.9745

Surface and Volume Properties
Accessible surface: 543.695	Positive charged surface: 256.317	Negative charged surface: 287.379	Volume: 292.75
Hydrophobic surface: 325.868	Hydrophilic surface: 217.827

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00796204
CHEMBRIDGE-ZINC04834233