MMsINC Database Search


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MMsINC code: MMs01243397

Type: Ionized
Formula: C₈H₄NO₆-

SMILES:

O1c2cc(C(=O)[O-])c([N+](=O)[O-])cc2OC1

InChI:

InChI=1/C8H5NO6/c10-8(11)4-1-6-7(15-3-14-6)2-5(4)9(12)13/h1-2H,3H2,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6473 kcal/mol

Physical Properties
Molecular Weight: 210.121 g/mol	logS: -2.36006	SlogP: -0.313	Reactive groups: 0

Topological Properties
Globularity: 0.0420029	Sterimol/B1: 2.62351	Sterimol/B2: 3.02076	Sterimol/B3: 3.05099
Sterimol/B4: 5.44632	Sterimol/L: 10.6318

Surface and Volume Properties
Accessible surface: 350.499	Positive charged surface: 145.556	Negative charged surface: 204.943	Volume: 155.75
Hydrophobic surface: 140.793	Hydrophilic surface: 209.706

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:

MMs01243396
ENAMINE-ZINC01689649