MMsINC Database Search


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MMsINC code: MMs02390709

Type: Ionized
Formula: C₁₁H₅NO₄-2

SMILES:

O=C([O-])c1cc2c(nc1C(=O)[O-])cccc2

InChI:

InChI=1/C11H7NO4/c13-10(14)7-5-6-3-1-2-4-8(6)12-9(7)11(15)16/h1-5H,(H,13,14)(H,15,16)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.28 kcal/mol

Physical Properties
Molecular Weight: 215.164 g/mol	logS: -2.58604	SlogP: -1.0382	Reactive groups: 0

Topological Properties
Globularity: 0.0238581	Sterimol/B1: 2.80845	Sterimol/B2: 2.97016	Sterimol/B3: 3.58488
Sterimol/B4: 4.95922	Sterimol/L: 11.2218

Surface and Volume Properties
Accessible surface: 381.983	Positive charged surface: 140.044	Negative charged surface: 236.926	Volume: 180.875
Hydrophobic surface: 198.72	Hydrophilic surface: 183.263

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs02390708
NCID-ZINC04537814