MMsINC Database Search


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

MMsINC code: MMs00004880

Type: Tautomer
Formula: C₉H₇NO₄

SMILES:

OC(=O)c1ccc(nc1)/C(=C\O)/C=O

InChI:

InChI=1/C9H7NO4/c11-4-7(5-12)8-2-1-6(3-10-8)9(13)14/h1-5,11H,(H,13,14)/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6061 kcal/mol

Physical Properties
Molecular Weight: 193.158 g/mol	logS: -0.14586	SlogP: 0.8776	Reactive groups: 1

Topological Properties
Globularity: 0.000602199	Sterimol/B1: 2.09706	Sterimol/B2: 2.21303	Sterimol/B3: 2.4747
Sterimol/B4: 5.68378	Sterimol/L: 12.7016

Surface and Volume Properties
Accessible surface: 363.075	Positive charged surface: 215.955	Negative charged surface: 147.121	Volume: 168.375
Hydrophobic surface: 154.004	Hydrophilic surface: 209.071

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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:

Parent related molecule:

MMs00004878
ACROSORGANICS-ZINC00153895