MMsINC Database Search


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MMsINC code: MMs00869738

Type: Neutral
Formula: C₁₃H₄F₅NO

SMILES:

Fc1c(-c2oc3c(n2)cccc3)c(F)c(F)c(F)c1F

InChI:

InChI=1/C13H4F5NO/c14-8-7(9(15)11(17)12(18)10(8)16)13-19-5-3-1-2-4-6(5)20-13/h1-4H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8897 kcal/mol

Physical Properties
Molecular Weight: 285.171 g/mol	logS: -6.17545	SlogP: 4.1903	Reactive groups: 0

Topological Properties
Globularity: 5.48499e-07	Sterimol/B1: 2.09725	Sterimol/B2: 2.10238	Sterimol/B3: 3.25722
Sterimol/B4: 4.65724	Sterimol/L: 13.9828

Surface and Volume Properties
Accessible surface: 435.219	Positive charged surface: 186.418	Negative charged surface: 248.801	Volume: 208.125
Hydrophobic surface: 399.576	Hydrophilic surface: 35.643

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.