MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03638186

Type: Neutral
Formula: C₁₄H₁₄F₇NO

SMILES:

FC(F)(C(F)(F)C(F)(F)F)C(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C14H14F7NO/c1-9(7-8-10-5-3-2-4-6-10)22-11(23)12(15,16)13(17,18)14(19,20)21/h2-6,9H,7-8H2,1H3,(H,22,23)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0924 kcal/mol

Physical Properties
Molecular Weight: 345.258 g/mol	logS: -4.61113	SlogP: 5.21647	Reactive groups: 1

Topological Properties
Globularity: 0.0767957	Sterimol/B1: 2.23522	Sterimol/B2: 2.55627	Sterimol/B3: 4.09925
Sterimol/B4: 7.47981	Sterimol/L: 15.7876

Surface and Volume Properties
Accessible surface: 528.221	Positive charged surface: 212.106	Negative charged surface: 316.116	Volume: 264.625
Hydrophobic surface: 288.639	Hydrophilic surface: 239.582

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.