MMsINC Database Search


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

MMsINC code: MMs01415209

Type: Neutral
Formula: C₂₁H₁₆N₂O₆

SMILES:

O(c1cc(ccc1)C(OCC(=O)Nc1cc([N+](=O)[O-])ccc1)=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.711 kcal/mol

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

Topological Properties
Globularity: 0.0335101	Sterimol/B1: 2.86881	Sterimol/B2: 3.24997	Sterimol/B3: 5.00707
Sterimol/B4: 5.84098	Sterimol/L: 22.4702

Surface and Volume Properties
Accessible surface: 676.905	Positive charged surface: 338.52	Negative charged surface: 338.385	Volume: 348.5
Hydrophobic surface: 508.203	Hydrophilic surface: 168.702

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.