MMsINC Database Search


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

MMsINC code: MMs02886624

Type: Neutral
Formula: C₁₆H₁₄N₂O₆

SMILES:

Oc1cc(N(C)C)ccc1C(=O)c1cc([N+](=O)[O-])ccc1C(O)=O

InChI:

InChI=1/C16H14N2O6/c1-17(2)9-3-6-12(14(19)8-9)15(20)13-7-10(18(23)24)4-5-11(13)16(21)22/h3-8,19H,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.255 kcal/mol

Physical Properties
Molecular Weight: 330.296 g/mol	logS: -3.78278	SlogP: 2.2956	Reactive groups: 0

Topological Properties
Globularity: 0.177318	Sterimol/B1: 2.34608	Sterimol/B2: 3.84853	Sterimol/B3: 5.46107
Sterimol/B4: 6.25653	Sterimol/L: 15.3252

Surface and Volume Properties
Accessible surface: 532.05	Positive charged surface: 314.516	Negative charged surface: 217.534	Volume: 286.875
Hydrophobic surface: 309.354	Hydrophilic surface: 222.696

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02886625
PUBCHEM-ZINC02387144