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MMsINC code: MMs03173415

Type: Ionized
Formula: C₁₁H₉NO₆-2

SMILES:

Oc1ccccc1C(=O)NC(CC(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C11H11NO6/c13-8-4-2-1-3-6(8)10(16)12-7(11(17)18)5-9(14)15/h1-4,7,13H,5H2,(H,12,16)(H,14,15)(H,17,18)/p-2/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5391 kcal/mol

Physical Properties
Molecular Weight: 251.194 g/mol	logS: -1.56356	SlogP: -2.6195	Reactive groups: 0

Topological Properties
Globularity: 0.0450158	Sterimol/B1: 2.7023	Sterimol/B2: 3.12996	Sterimol/B3: 3.44354
Sterimol/B4: 6.12089	Sterimol/L: 12.398

Surface and Volume Properties
Accessible surface: 429.206	Positive charged surface: 189.128	Negative charged surface: 240.079	Volume: 208
Hydrophobic surface: 208.965	Hydrophilic surface: 220.241

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs03173414
PUBCHEM-ZINC04800919