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MMsINC code: MMs00845330

Type: Ionized
Formula: C₁₁H₉NO₅-2

SMILES:

O=C([O-])c1ccc(NC(=O)CCC(=O)[O-])cc1

InChI:

InChI=1/C11H11NO5/c13-9(5-6-10(14)15)12-8-3-1-7(2-4-8)11(16)17/h1-4H,5-6H2,(H,12,13)(H,14,15)(H,16,17)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0581 kcal/mol

Physical Properties
Molecular Weight: 235.195 g/mol	logS: -1.83695	SlogP: -1.4813	Reactive groups: 0

Topological Properties
Globularity: 0.00925054	Sterimol/B1: 2.36979	Sterimol/B2: 2.37119	Sterimol/B3: 2.49724
Sterimol/B4: 5.07158	Sterimol/L: 15.9695

Surface and Volume Properties
Accessible surface: 435.52	Positive charged surface: 202.3	Negative charged surface: 233.22	Volume: 203.75
Hydrophobic surface: 204.774	Hydrophilic surface: 230.746

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:

MMs00845329
CHEMDIV-ZINC00241255