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MMsINC code: MMs00927975

Type: Neutral
Formula: C₁₃H₁₁NO₄

SMILES:

O(C(=O)c1c(c2c(nc1C)cccc2)C(O)=O)C

InChI:

InChI=1/C13H11NO4/c1-7-10(13(17)18-2)11(12(15)16)8-5-3-4-6-9(8)14-7/h3-6H,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2682 kcal/mol

Physical Properties
Molecular Weight: 245.234 g/mol	logS: -2.63794	SlogP: 2.02802	Reactive groups: 0

Topological Properties
Globularity: 0.0432269	Sterimol/B1: 2.39472	Sterimol/B2: 3.00654	Sterimol/B3: 3.14815
Sterimol/B4: 7.84173	Sterimol/L: 13.0543

Surface and Volume Properties
Accessible surface: 447.771	Positive charged surface: 266.556	Negative charged surface: 175.898	Volume: 221.5
Hydrophobic surface: 321.739	Hydrophilic surface: 126.032

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00927976
CHEMDIV-ZINC04119255