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MMsINC code: MMs00074238

Type: Ionized
Formula: C₁₁H₇NO₅-2

SMILES:

O=C([O-])c1cc(NC(=O)\C=C\C(=O)[O-])ccc1

InChI:

InChI=1/C11H9NO5/c13-9(4-5-10(14)15)12-8-3-1-2-7(6-8)11(16)17/h1-6H,(H,12,13)(H,14,15)(H,16,17)/p-2/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3671 kcal/mol

Physical Properties
Molecular Weight: 233.179 g/mol	logS: -2.57893	SlogP: -1.7053	Reactive groups: 0

Topological Properties
Globularity: 8.14461e-09	Sterimol/B1: 2.09744	Sterimol/B2: 2.09747	Sterimol/B3: 2.44254
Sterimol/B4: 6.62008	Sterimol/L: 14.9048

Surface and Volume Properties
Accessible surface: 431.502	Positive charged surface: 167.732	Negative charged surface: 263.77	Volume: 200.625
Hydrophobic surface: 179.389	Hydrophilic surface: 252.113

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00074237
ASINEX-ZINC00097204