MMsINC Database Search


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MMsINC code: MMs00004881

Type: Ionized
Formula: C₉H₆NO₄-

SMILES:

O=C([O-])c1ccc(nc1)C(C=O)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2494 kcal/mol

Physical Properties
Molecular Weight: 192.15 g/mol	logS: -0.4842	SlogP: -1.0735	Reactive groups: 1

Topological Properties
Globularity: 0.126433	Sterimol/B1: 2.47616	Sterimol/B2: 3.65881	Sterimol/B3: 3.89994
Sterimol/B4: 4.77361	Sterimol/L: 11.3453

Surface and Volume Properties
Accessible surface: 369.248	Positive charged surface: 186.853	Negative charged surface: 182.395	Volume: 164.75
Hydrophobic surface: 154.71	Hydrophilic surface: 214.538

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00004878
ACROSORGANICS-ZINC00153895