MMsINC Database Search


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

MMsINC code: MMs01473737

Type: Neutral
Formula: C₁₆H₁₂F₂N₂O₆

SMILES:

FC(F)Oc1ccc(cc1)C(OCC(=O)Nc1cc([N+](=O)[O-])ccc1)=O

InChI:

InChI=1/C16H12F2N2O6/c17-16(18)26-13-6-4-10(5-7-13)15(22)25-9-14(21)19-11-2-1-3-12(8-11)20(23)24/h1-8,16H,9H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.039 kcal/mol

Physical Properties
Molecular Weight: 366.276 g/mol	logS: -4.68752	SlogP: 3.4116	Reactive groups: 0

Topological Properties
Globularity: 0.0170904	Sterimol/B1: 2.097	Sterimol/B2: 2.45111	Sterimol/B3: 4.151
Sterimol/B4: 6.65246	Sterimol/L: 19.6739

Surface and Volume Properties
Accessible surface: 587.818	Positive charged surface: 276.518	Negative charged surface: 311.3	Volume: 296.5
Hydrophobic surface: 334.332	Hydrophilic surface: 253.486

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.