MMsINC Database Search


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

MMsINC code: MMs02242839

Type: Ionized
Formula: C₁₁H₈NO₅-

SMILES:

O=C(N\C(=C\O)\C=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C11H9NO5/c13-5-7(6-14)12-10(15)8-3-1-2-4-9(8)11(16)17/h1-6,13H,(H,12,15)(H,16,17)/p-1/b7-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6376 kcal/mol

Physical Properties
Molecular Weight: 234.187 g/mol	logS: -1.74006	SlogP: -0.6218	Reactive groups: 1

Topological Properties
Globularity: 0.0353574	Sterimol/B1: 2.25302	Sterimol/B2: 2.77698	Sterimol/B3: 3.64131
Sterimol/B4: 5.85993	Sterimol/L: 12.6067

Surface and Volume Properties
Accessible surface: 413.386	Positive charged surface: 205.887	Negative charged surface: 207.498	Volume: 200.5
Hydrophobic surface: 214.404	Hydrophilic surface: 198.982

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs02242835
NCID-ZINC01586881