MMsINC Database Search


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

MMsINC code: MMs03071465

Type: Ionized
Formula: C₂₀H₁₅F₃NO₂-

SMILES:

FC(F)(F)c1ccccc1-c1nc2c(cccc2C(C)C)c(c1)C(=O)[O-]

InChI:

InChI=1/C20H16F3NO2/c1-11(2)12-7-5-8-13-15(19(25)26)10-17(24-18(12)13)14-6-3-4-9-16(14)20(21,22)23/h3-11H,1-2H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8831 kcal/mol

Physical Properties
Molecular Weight: 358.339 g/mol	logS: -6.84591	SlogP: 4.719	Reactive groups: 0

Topological Properties
Globularity: 0.142407	Sterimol/B1: 2.38561	Sterimol/B2: 2.77515	Sterimol/B3: 5.72022
Sterimol/B4: 9.19927	Sterimol/L: 13.7915

Surface and Volume Properties
Accessible surface: 546.705	Positive charged surface: 254.217	Negative charged surface: 284.568	Volume: 314.125
Hydrophobic surface: 359.74	Hydrophilic surface: 186.965

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03071464
PUBCHEM-ZINC03756850