MMsINC Database Search


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

MMsINC code: MMs00459001

Type: Neutral
Formula: C₁₆H₁₀N₂O₈

SMILES:

O(C(=O)\C=C\C(Oc1ccc([N+](=O)[O-])cc1)=O)c1ccc([N+](=O)[O-])
cc1

InChI:

InChI=1/C16H10N2O8/c19-15(25-13-5-1-11(2-6-13)17(21)22)9-10-16(20)26-14-7-3-12(4-8-14)18(23)24/h1-10H/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.644 kcal/mol

Physical Properties
Molecular Weight: 358.262 g/mol	logS: -5.95782	SlogP: 2.5702	Reactive groups: 0

Topological Properties
Globularity: 0.0183739	Sterimol/B1: 2.41642	Sterimol/B2: 2.78376	Sterimol/B3: 3.22976
Sterimol/B4: 4.81054	Sterimol/L: 21.4993

Surface and Volume Properties
Accessible surface: 596.204	Positive charged surface: 226.471	Negative charged surface: 369.733	Volume: 291.125
Hydrophobic surface: 356.61	Hydrophilic surface: 239.594

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.