MMsINC Database Search


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

MMsINC code: MMs02598924

Type: Ionized
Formula: C₁₈H₉N₂O₆-3

SMILES:

O=C([O-])c1cnc2c(cc(cc2)C(=O)[O-])c1Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C18H12N2O6/c21-16(22)9-2-1-3-11(6-9)20-15-12-7-10(17(23)24)4-5-14(12)19-8-13(15)18(25)26/h1-8H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)/p-3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9422 kcal/mol

Physical Properties
Molecular Weight: 349.278 g/mol	logS: -4.28329	SlogP: -0.9311	Reactive groups: 0

Topological Properties
Globularity: 0.082273	Sterimol/B1: 2.26825	Sterimol/B2: 5.1234	Sterimol/B3: 5.32478
Sterimol/B4: 7.8841	Sterimol/L: 14.3743

Surface and Volume Properties
Accessible surface: 534.321	Positive charged surface: 225.714	Negative charged surface: 306.009	Volume: 292.625
Hydrophobic surface: 257.34	Hydrophilic surface: 276.981

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 6	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:

Parent related molecule:

MMs02598923
OTAVA-ZINC05510792