MMsINC Database Search


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MMsINC code: MMs00175373

Type: Ionized
Formula: C₁₀H₆NO₄-

SMILES:

o1nc(cc1-c1ccccc1O)C(=O)[O-]

InChI:

InChI=1/C10H7NO4/c12-8-4-2-1-3-6(8)9-5-7(10(13)14)11-15-9/h1-5,12H,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1865 kcal/mol

Physical Properties
Molecular Weight: 204.161 g/mol	logS: -2.44723	SlogP: 0.4107	Reactive groups: 0

Topological Properties
Globularity: 0.00452141	Sterimol/B1: 2.20297	Sterimol/B2: 2.3146	Sterimol/B3: 2.49562
Sterimol/B4: 5.66778	Sterimol/L: 13.1562

Surface and Volume Properties
Accessible surface: 376.909	Positive charged surface: 161.964	Negative charged surface: 214.945	Volume: 172.625
Hydrophobic surface: 219.54	Hydrophilic surface: 157.369

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00175372
ASINEX-ZINC00810972