MMsINC Database Search


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MMsINC code: MMs00004874

Type: Tautomer
Formula: C₉H₇NO₄

SMILES:

OC(=O)c1nc(ccc1)/C(=C\O)/C=O

InChI:

InChI=1/C9H7NO4/c11-4-6(5-12)7-2-1-3-8(10-7)9(13)14/h1-5,11H,(H,13,14)/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0647 kcal/mol

Physical Properties
Molecular Weight: 193.158 g/mol	logS: -0.29878	SlogP: 0.8776	Reactive groups: 1

Topological Properties
Globularity: 0.000945295	Sterimol/B1: 2.097	Sterimol/B2: 2.21604	Sterimol/B3: 2.56337
Sterimol/B4: 6.54441	Sterimol/L: 12.1232

Surface and Volume Properties
Accessible surface: 363.805	Positive charged surface: 201.736	Negative charged surface: 162.069	Volume: 165.5
Hydrophobic surface: 151.47	Hydrophilic surface: 212.335

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:

MMs00004872
ACROSORGANICS-ZINC00153892