MMsINC Database Search


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

MMsINC code: MMs03223360

Type: Ionized
Formula: C₂₂H₁₂NO₆-

SMILES:

Oc1ccccc1N1C(=O)c2c(ccc(c2)C(=O)c2ccc(cc2)C(=O)[O-])C1=O

InChI:

InChI=1/C22H13NO6/c24-18-4-2-1-3-17(18)23-20(26)15-10-9-14(11-16(15)21(23)27)19(25)12-5-7-13(8-6-12)22(28)29/h1-11,24H,(H,28,29)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7575 kcal/mol

Physical Properties
Molecular Weight: 386.339 g/mol	logS: -5.6993	SlogP: 1.7873	Reactive groups: 0

Topological Properties
Globularity: 0.0431917	Sterimol/B1: 2.57783	Sterimol/B2: 2.64618	Sterimol/B3: 4.49816
Sterimol/B4: 7.59958	Sterimol/L: 18.7312

Surface and Volume Properties
Accessible surface: 603.383	Positive charged surface: 277.457	Negative charged surface: 325.926	Volume: 336.25
Hydrophobic surface: 388.741	Hydrophilic surface: 214.642

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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:

MMs03223359
PUBCHEM-ZINC05198074