MMsINC Database Search


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

MMsINC code: MMs01018653

Type: Ionized
Formula: C₁₉H₁₁NO₄-2

SMILES:

O=C([O-])c1c(n2c(-c3c(C2)cccc3)c1C(=O)[O-])-c1ccccc1

InChI:

InChI=1/C19H13NO4/c21-18(22)14-15(19(23)24)17-13-9-5-4-8-12(13)10-20(17)16(14)11-6-2-1-3-7-11/h1-9H,10H2,(H,21,22)(H,23,24)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.259 kcal/mol

Physical Properties
Molecular Weight: 317.3 g/mol	logS: -5.09457	SlogP: 1.1772	Reactive groups: 0

Topological Properties
Globularity: 0.0637667	Sterimol/B1: 3.2569	Sterimol/B2: 3.33531	Sterimol/B3: 3.41978
Sterimol/B4: 7.50732	Sterimol/L: 14.5188

Surface and Volume Properties
Accessible surface: 516.476	Positive charged surface: 229.527	Negative charged surface: 286.949	Volume: 287.75
Hydrophobic surface: 351.995	Hydrophilic surface: 164.481

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs01018652
CHEMDIV-ZINC06769764