MMsINC Database Search


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

MMsINC code: MMs00433700

Type: Ionized
Formula: C₂₂H₁₃NO₆-2

SMILES:

O=C(c1cc(C(=O)[O-])c(cc1)C(=O)[O-])c1ccc(NC(=O)c2ccccc2)cc1

InChI:

InChI=1/C22H15NO6/c24-19(15-8-11-17(21(26)27)18(12-15)22(28)29)13-6-9-16(10-7-13)23-20(25)14-4-2-1-3-5-14/h1-12H,(H,23,25)(H,26,27)(H,28,29)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.051 kcal/mol

Physical Properties
Molecular Weight: 387.347 g/mol	logS: -5.88738	SlogP: 0.8969	Reactive groups: 0

Topological Properties
Globularity: 0.0494536	Sterimol/B1: 3.85759	Sterimol/B2: 3.98239	Sterimol/B3: 4.04049
Sterimol/B4: 5.64646	Sterimol/L: 20.366

Surface and Volume Properties
Accessible surface: 640.52	Positive charged surface: 267.858	Negative charged surface: 372.662	Volume: 346.375
Hydrophobic surface: 406.759	Hydrophilic surface: 233.761

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00433699
ASINEX-ZINC05005353