MMsINC Database Search


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

MMsINC code: MMs01246822

Type: Neutral
Formula: C₂₁H₁₆N₂O₆

SMILES:

O(c1ccc(NC(=O)COC(=O)c2ccccc2[N+](=O)[O-])cc1)c1ccccc1

InChI:

InChI=1/C21H16N2O6/c24-20(14-28-21(25)18-8-4-5-9-19(18)23(26)27)22-15-10-12-17(13-11-15)29-16-6-2-1-3-7-16/h1-13H,14H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.436 kcal/mol

Physical Properties
Molecular Weight: 392.367 g/mol	logS: -6.33598	SlogP: 4.1826	Reactive groups: 0

Topological Properties
Globularity: 0.0323387	Sterimol/B1: 3.01055	Sterimol/B2: 3.76176	Sterimol/B3: 4.60398
Sterimol/B4: 6.10193	Sterimol/L: 20.8137

Surface and Volume Properties
Accessible surface: 669.562	Positive charged surface: 344.791	Negative charged surface: 324.77	Volume: 348.5
Hydrophobic surface: 522.166	Hydrophilic surface: 147.396

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.