MMsINC Database Search


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MMsINC code: MMs00255885

Type: Ionized
Formula: C₁₀H₆NO₃-

SMILES:

Oc1nc(cc2c1cccc2)C(=O)[O-]

InChI:

InChI=1/C10H7NO3/c12-9-7-4-2-1-3-6(7)5-8(11-9)10(13)14/h1-5H,(H,11,12)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0511 kcal/mol

Physical Properties
Molecular Weight: 188.162 g/mol	logS: -2.3367	SlogP: 0.3039	Reactive groups: 0

Topological Properties
Globularity: 7.5175e-09	Sterimol/B1: 2.0972	Sterimol/B2: 2.09731	Sterimol/B3: 3.01122
Sterimol/B4: 5.8078	Sterimol/L: 11.7419

Surface and Volume Properties
Accessible surface: 354.606	Positive charged surface: 164.311	Negative charged surface: 180.607	Volume: 165.125
Hydrophobic surface: 192.494	Hydrophilic surface: 162.112

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:

MMs00255884
ASINEX-ZINC01718082