MMsINC Database Search


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MMsINC code: MMs00369161

Type: Neutral
Formula: C₁₂H₁₀F₇NO

SMILES:

FC(F)(C(F)(F)C(F)(F)F)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C12H10F7NO/c1-7(8-5-3-2-4-6-8)20-9(21)10(13,14)11(15,16)12(17,18)19/h2-7H,1H3,(H,20,21)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5597 kcal/mol

Physical Properties
Molecular Weight: 317.204 g/mol	logS: -4.34789	SlogP: 5.0519	Reactive groups: 1

Topological Properties
Globularity: 0.0860413	Sterimol/B1: 2.18549	Sterimol/B2: 2.37264	Sterimol/B3: 4.37522
Sterimol/B4: 5.86442	Sterimol/L: 14.7674

Surface and Volume Properties
Accessible surface: 476.163	Positive charged surface: 158.589	Negative charged surface: 317.574	Volume: 231.25
Hydrophobic surface: 232.65	Hydrophilic surface: 243.513

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.