MMsINC Database Search


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MMsINC code: MMs02921868

Type: Neutral
Formula: C₁₃H₁₂F₇NO

SMILES:

FC(F)(C(F)(F)C(F)(F)F)C(=O)NCCCc1ccccc1

InChI:

InChI=1/C13H12F7NO/c14-11(15,12(16,17)13(18,19)20)10(22)21-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5795 kcal/mol

Physical Properties
Molecular Weight: 331.231 g/mol	logS: -4.28392	SlogP: 4.82797	Reactive groups: 1

Topological Properties
Globularity: 0.0578277	Sterimol/B1: 2.53433	Sterimol/B2: 3.25773	Sterimol/B3: 4.07688
Sterimol/B4: 4.24342	Sterimol/L: 17.1903

Surface and Volume Properties
Accessible surface: 512.706	Positive charged surface: 204.077	Negative charged surface: 308.629	Volume: 249.25
Hydrophobic surface: 279.969	Hydrophilic surface: 232.737

Pharmacophoric Properties
Hydrogen bond donors: 1	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.