MMsINC Database Search


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MMsINC code: MMs00062511

Type: Ionized
Formula: C₁₁H₅NO₆-2

SMILES:

O=C1N(CC(=O)[O-])C(=O)c2c1cc(cc2)C(=O)[O-]

InChI:

InChI=1/C11H7NO6/c13-8(14)4-12-9(15)6-2-1-5(11(17)18)3-7(6)10(12)16/h1-3H,4H2,(H,13,14)(H,17,18)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.465 kcal/mol

Physical Properties
Molecular Weight: 247.162 g/mol	logS: -2.42087	SlogP: -2.604	Reactive groups: 0

Topological Properties
Globularity: 0.0407433	Sterimol/B1: 2.63133	Sterimol/B2: 3.15088	Sterimol/B3: 3.22097
Sterimol/B4: 5.16817	Sterimol/L: 13.0423

Surface and Volume Properties
Accessible surface: 405.548	Positive charged surface: 162.214	Negative charged surface: 243.334	Volume: 194.25
Hydrophobic surface: 150.923	Hydrophilic surface: 254.625

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00062510
ASINEX-ZINC00040219