MMsINC Database Search


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

MMsINC code: MMs00708406

Type: Neutral
Formula: C₁₆H₁₂N₂O₈

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O

InChI:

InChI=1/C16H12N2O8/c1-26-13-3-2-8(7-12(13)18(24)25)14(19)17-11-5-9(15(20)21)4-10(6-11)16(22)23/h2-7H,1H3,(H,17,19)(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8819 kcal/mol

Physical Properties
Molecular Weight: 360.278 g/mol	logS: -4.13428	SlogP: 2.2521	Reactive groups: 0

Topological Properties
Globularity: 0.0219386	Sterimol/B1: 2.49444	Sterimol/B2: 3.74222	Sterimol/B3: 3.76272
Sterimol/B4: 6.53728	Sterimol/L: 17.1374

Surface and Volume Properties
Accessible surface: 574.882	Positive charged surface: 309.842	Negative charged surface: 265.04	Volume: 293.875
Hydrophobic surface: 265.294	Hydrophilic surface: 309.588

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs00708407
CHEMBRIDGE-ZINC02368284