MMsINC Database Search


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MMsINC code: MMs00004835

Type: Ionized
Formula: C₁₀H₆NO₆-

SMILES:

O=C([O-])c1cccc(C(C=O)C=O)c1[N+](=O)[O-]

InChI:

InChI=1/C10H7NO6/c12-4-6(5-13)7-2-1-3-8(10(14)15)9(7)11(16)17/h1-6H,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4811 kcal/mol

Physical Properties
Molecular Weight: 236.159 g/mol	logS: -2.37965	SlogP: -0.5603	Reactive groups: 1

Topological Properties
Globularity: 0.156586	Sterimol/B1: 2.56651	Sterimol/B2: 3.3247	Sterimol/B3: 4.1995
Sterimol/B4: 6.65808	Sterimol/L: 11.3771

Surface and Volume Properties
Accessible surface: 394.18	Positive charged surface: 150.565	Negative charged surface: 243.615	Volume: 190.875
Hydrophobic surface: 142.789	Hydrophilic surface: 251.391

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00004832
ACROSORGANICS-ZINC00153817