MMsINC Database Search


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MMsINC code: MMs00059199

Type: Neutral
Formula: C₁₃H₈F₆O₂

SMILES:

FC(F)(F)C(O)(C(F)(F)F)c1ccc2c(cccc2)c1O

InChI:

InChI=1/C13H8F6O2/c14-12(15,16)11(21,13(17,18)19)9-6-5-7-3-1-2-4-8(7)10(9)20/h1-6,20-21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7527 kcal/mol

Physical Properties
Molecular Weight: 310.193 g/mol	logS: -4.83781	SlogP: 5.0089	Reactive groups: 0

Topological Properties
Globularity: 0.0879277	Sterimol/B1: 3.54025	Sterimol/B2: 3.60061	Sterimol/B3: 4.06342
Sterimol/B4: 4.2829	Sterimol/L: 12.6084

Surface and Volume Properties
Accessible surface: 422.899	Positive charged surface: 147.328	Negative charged surface: 265.803	Volume: 221.625
Hydrophobic surface: 210.642	Hydrophilic surface: 212.257

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.