MMsINC Database Search


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

MMsINC code: MMs03332147

Type: Neutral
Formula: C₁₈H₁₆N₂O₈

SMILES:

O(C)c1cc(OC)c([N+](=O)[O-])cc1C(=O)\C=C\c1cc([N+](=O)[O-])c(
OC)cc1

InChI:

InChI=1/C18H16N2O8/c1-26-16-7-5-11(8-13(16)19(22)23)4-6-15(21)12-9-14(20(24)25)18(28-3)10-17(12)27-2/h4-10H,1-3H3/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.567 kcal/mol

Physical Properties
Molecular Weight: 388.332 g/mol	logS: -5.69511	SlogP: 3.4249	Reactive groups: 1

Topological Properties
Globularity: 0.00481478	Sterimol/B1: 2.37905	Sterimol/B2: 2.382	Sterimol/B3: 3.58663
Sterimol/B4: 7.60113	Sterimol/L: 18.3516

Surface and Volume Properties
Accessible surface: 636.466	Positive charged surface: 371.162	Negative charged surface: 265.304	Volume: 331
Hydrophobic surface: 439.23	Hydrophilic surface: 197.236

Pharmacophoric Properties
Hydrogen bond donors: 0	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.