MMsINC Database Search


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MMsINC code: MMs00046344

Type: Ionized
Formula: C₉H₆NO₃-

SMILES:

o1nc(c2c1cccc2)CC(=O)[O-]

InChI:

InChI=1/C9H7NO3/c11-9(12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1166 kcal/mol

Physical Properties
Molecular Weight: 176.151 g/mol	logS: -2.32215	SlogP: 0.12017	Reactive groups: 0

Topological Properties
Globularity: 0.0627948	Sterimol/B1: 2.50472	Sterimol/B2: 2.81828	Sterimol/B3: 3.63877
Sterimol/B4: 5.50851	Sterimol/L: 10.4478

Surface and Volume Properties
Accessible surface: 338.32	Positive charged surface: 143.083	Negative charged surface: 190.202	Volume: 154.75
Hydrophobic surface: 230.601	Hydrophilic surface: 107.719

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00046343
APOLLO-ZINC00161692