MMsINC Database Search


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MMsINC code: MMs00003690

Type: Ionized
Formula: C₁₀H₆NO₃-

SMILES:

Oc1c2nc(ccc2ccc1)C(=O)[O-]

InChI:

InChI=1/C10H7NO3/c12-8-3-1-2-6-4-5-7(10(13)14)11-9(6)8/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)=60.7538 kcal/mol

Physical Properties
Molecular Weight: 188.162 g/mol	logS: -1.99424	SlogP: 0.3039	Reactive groups: 0

Topological Properties
Globularity: 1.52874e-08	Sterimol/B1: 2.09737	Sterimol/B2: 2.09745	Sterimol/B3: 3.86704
Sterimol/B4: 4.93768	Sterimol/L: 11.6651

Surface and Volume Properties
Accessible surface: 358.659	Positive charged surface: 164.915	Negative charged surface: 188.275	Volume: 163
Hydrophobic surface: 211.491	Hydrophilic surface: 147.168

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:

MMs00003689
ACROSORGANICS-ZINC00066137