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MMsINC code: MMs00842061

Type: Ionized
Formula: C₁₁H₉NO₅-2

SMILES:

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

InChI:

InChI=1/C11H11NO5/c13-9(4-5-10(14)15)12-8-3-1-2-7(6-8)11(16)17/h1-3,6H,4-5H2,(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)=29.5406 kcal/mol

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

Topological Properties
Globularity: 0.0104431	Sterimol/B1: 2.36896	Sterimol/B2: 2.37188	Sterimol/B3: 2.50011
Sterimol/B4: 6.62117	Sterimol/L: 14.9426

Surface and Volume Properties
Accessible surface: 435.238	Positive charged surface: 201.503	Negative charged surface: 233.735	Volume: 205.25
Hydrophobic surface: 205.595	Hydrophilic surface: 229.643

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:

MMs00842060
CHEMDIV-ZINC00216961