MMsINC Database Search


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

MMsINC code: MMs02598923

Type: Neutral
Formula: C₁₈H₁₂N₂O₆

SMILES:

OC(=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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1952 kcal/mol

Physical Properties
Molecular Weight: 352.302 g/mol	logS: -3.50194	SlogP: 3.073	Reactive groups: 0

Topological Properties
Globularity: 0.118845	Sterimol/B1: 2.54963	Sterimol/B2: 5.38056	Sterimol/B3: 6.28228
Sterimol/B4: 6.66943	Sterimol/L: 14.3139

Surface and Volume Properties
Accessible surface: 553.009	Positive charged surface: 320.361	Negative charged surface: 229.492	Volume: 299.875
Hydrophobic surface: 246.36	Hydrophilic surface: 306.649

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	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

MMs02598924
OTAVA-ZINC05510792