MMsINC Database Search


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

MMsINC code: MMs00337171

Type: Tautomer
Formula: C₁₂H₁₁NO₄

SMILES:

Oc1ccc(cc1)C\1NC(=O)C(=O)/C/1=C(/O)\C

InChI:

InChI=1/C12H11NO4/c1-6(14)9-10(13-12(17)11(9)16)7-2-4-8(15)5-3-7/h2-5,10,14-15H,1H3,(H,13,17)/b9-6-/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5532 kcal/mol

Physical Properties
Molecular Weight: 233.223 g/mol	logS: -1.8461	SlogP: 1.0597	Reactive groups: 1

Topological Properties
Globularity: 0.214942	Sterimol/B1: 2.30839	Sterimol/B2: 3.26262	Sterimol/B3: 3.67871
Sterimol/B4: 7.50366	Sterimol/L: 11.6754

Surface and Volume Properties
Accessible surface: 418.799	Positive charged surface: 232.17	Negative charged surface: 186.629	Volume: 208
Hydrophobic surface: 206.735	Hydrophilic surface: 212.064

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs00337168
ASINEX-ZINC04453240