MMsINC Database Search


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

MMsINC code: MMs01567129

Type: Neutral
Formula: C₁₉H₁₆F₂N₂O₆

SMILES:

FC(F)Oc1ccc(cc1)\C=C\C(OCC(=O)Nc1ccc(cc1[N+](=O)[O-])C)=O

InChI:

InChI=1/C19H16F2N2O6/c1-12-2-8-15(16(10-12)23(26)27)22-17(24)11-28-18(25)9-5-13-3-6-14(7-4-13)29-19(20)21/h2-10,19H,11H2,1H3,(H,22,24)/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.049 kcal/mol

Physical Properties
Molecular Weight: 406.341 g/mol	logS: -5.66726	SlogP: 4.11962	Reactive groups: 0

Topological Properties
Globularity: 0.00861424	Sterimol/B1: 2.50104	Sterimol/B2: 2.62299	Sterimol/B3: 3.11952
Sterimol/B4: 7.07798	Sterimol/L: 21.1449

Surface and Volume Properties
Accessible surface: 664.804	Positive charged surface: 321.134	Negative charged surface: 343.67	Volume: 341.625
Hydrophobic surface: 423.555	Hydrophilic surface: 241.249

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.