MMsINC Database Search


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

MMsINC code: MMs00485679

Type: Ionized
Formula: C₁₀H₆F₄NO₅-

SMILES:

FC(F)(COc1ccc(cc1[N+](=O)[O-])C(=O)[O-])C(F)F

InChI:

InChI=1/C10H7F4NO5/c11-9(12)10(13,14)4-20-7-2-1-5(8(16)17)3-6(7)15(18)19/h1-3,9H,4H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1924 kcal/mol

Physical Properties
Molecular Weight: 296.152 g/mol	logS: -3.68679	SlogP: 2.0773	Reactive groups: 0

Topological Properties
Globularity: 0.0771301	Sterimol/B1: 2.45048	Sterimol/B2: 3.29323	Sterimol/B3: 3.56068
Sterimol/B4: 6.22275	Sterimol/L: 12.8749

Surface and Volume Properties
Accessible surface: 434.387	Positive charged surface: 120.377	Negative charged surface: 314.01	Volume: 204
Hydrophobic surface: 136.621	Hydrophilic surface: 297.766

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00485678
CHEMBLOCK-ZINC00031825