MMsINC Database Search


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MMsINC code: MMs00004879

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)=46.1293 kcal/mol

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

Topological Properties
Globularity: 0.07744	Sterimol/B1: 2.097	Sterimol/B2: 2.77162	Sterimol/B3: 3.62344
Sterimol/B4: 5.10446	Sterimol/L: 11.8854

Surface and Volume Properties
Accessible surface: 371.006	Positive charged surface: 223.658	Negative charged surface: 147.348	Volume: 167.5
Hydrophobic surface: 162.815	Hydrophilic surface: 208.191

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