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MMsINC code: MMs03173414

Type: Neutral
Formula: C₁₁H₁₁NO₆

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)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9628 kcal/mol

Physical Properties
Molecular Weight: 253.21 g/mol	logS: -1.04266	SlogP: 0.0499	Reactive groups: 0

Topological Properties
Globularity: 0.113341	Sterimol/B1: 2.24699	Sterimol/B2: 3.43618	Sterimol/B3: 4.46771
Sterimol/B4: 5.78088	Sterimol/L: 12.3183

Surface and Volume Properties
Accessible surface: 449.587	Positive charged surface: 251.795	Negative charged surface: 197.792	Volume: 213.75
Hydrophobic surface: 208.199	Hydrophilic surface: 241.388

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03173415
PUBCHEM-ZINC04800919