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MMsINC code: MMs02412520

Type: Ionized
Formula: C₁₁H₇NO₆-2

SMILES:

Oc1cc(NC(=O)\C=C/C(=O)[O-])ccc1C(=O)[O-]

InChI:

InChI=1/C11H9NO6/c13-8-5-6(1-2-7(8)11(17)18)12-9(14)3-4-10(15)16/h1-5,13H,(H,12,14)(H,15,16)(H,17,18)/p-2/b4-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.767 kcal/mol

Physical Properties
Molecular Weight: 249.178 g/mol	logS: -2.21698	SlogP: -1.9997	Reactive groups: 0

Topological Properties
Globularity: 0.0467503	Sterimol/B1: 2.66569	Sterimol/B2: 3.43062	Sterimol/B3: 3.83436
Sterimol/B4: 5.10077	Sterimol/L: 14.767

Surface and Volume Properties
Accessible surface: 426.539	Positive charged surface: 173.944	Negative charged surface: 252.595	Volume: 202.875
Hydrophobic surface: 166.929	Hydrophilic surface: 259.61

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02412519
NCID-ZINC04887146