MMsINC Database Search


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MMsINC code: MMs02123328

Type: Ionized
Formula: C₁₅H₂₀F₃N₂O₃+

SMILES:

FC(F)(F)COc1ccc(cc1)C(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C15H19F3N2O3/c16-15(17,18)11-23-13-3-1-12(2-4-13)14(21)19-5-6-20-7-9-22-10-8-20/h1-4H,5-11H2,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6941 kcal/mol

Physical Properties
Molecular Weight: 333.33 g/mol	logS: -2.82936	SlogP: 0.6925	Reactive groups: 0

Topological Properties
Globularity: 0.0299395	Sterimol/B1: 2.43474	Sterimol/B2: 2.98695	Sterimol/B3: 3.93604
Sterimol/B4: 5.54506	Sterimol/L: 18.7791

Surface and Volume Properties
Accessible surface: 580.732	Positive charged surface: 375.353	Negative charged surface: 205.379	Volume: 296.125
Hydrophobic surface: 384.978	Hydrophilic surface: 195.754

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

MMs02123327
KEYORGANICS-ZINC04105589