MMsINC Database Search


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MMsINC code: MMs02817214

Type: Neutral
Formula: C₁₃H₉F₆NO

SMILES:

FC(F)(F)C(O)(Cc1nc2c(cc1)cccc2)C(F)(F)F

InChI:

InChI=1/C13H9F6NO/c14-12(15,16)11(21,13(17,18)19)7-9-6-5-8-3-1-2-4-10(8)20-9/h1-6,21H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6876 kcal/mol

Physical Properties
Molecular Weight: 309.209 g/mol	logS: -4.12481	SlogP: 4.47277	Reactive groups: 0

Topological Properties
Globularity: 0.0947042	Sterimol/B1: 3.65082	Sterimol/B2: 3.69869	Sterimol/B3: 3.72832
Sterimol/B4: 4.77446	Sterimol/L: 13.0459

Surface and Volume Properties
Accessible surface: 441.399	Positive charged surface: 169.247	Negative charged surface: 267.43	Volume: 228.625
Hydrophobic surface: 251.121	Hydrophilic surface: 190.278

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.