MMsINC Database Search


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MMsINC code: MMs01829480

Type: Neutral
Formula: C₁₃H₁₂F₇NO

SMILES:

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

InChI:

InChI=1/C13H12F7NO/c1-8(9-5-3-2-4-6-9)7-21-10(22)11(14,15)12(16,17)13(18,19)20/h2-6,8H,7H2,1H3,(H,21,22)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0299 kcal/mol

Physical Properties
Molecular Weight: 331.231 g/mol	logS: -4.28392	SlogP: 4.9989	Reactive groups: 1

Topological Properties
Globularity: 0.0760691	Sterimol/B1: 2.18862	Sterimol/B2: 2.24456	Sterimol/B3: 4.849
Sterimol/B4: 5.06114	Sterimol/L: 16.1016

Surface and Volume Properties
Accessible surface: 502.439	Positive charged surface: 190.738	Negative charged surface: 311.701	Volume: 249
Hydrophobic surface: 255.645	Hydrophilic surface: 246.794

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.