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MMsINC code: MMs00790227

Type: Neutral
Formula: C₁₅H₁₃NO₅

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1cc(C(O)=O)c(O)cc1

InChI:

InChI=1/C15H13NO5/c1-21-11-4-2-3-9(7-11)14(18)16-10-5-6-13(17)12(8-10)15(19)20/h2-8,17H,1H3,(H,16,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9189 kcal/mol

Physical Properties
Molecular Weight: 287.271 g/mol	logS: -3.0127	SlogP: 2.3513	Reactive groups: 0

Topological Properties
Globularity: 0.0174201	Sterimol/B1: 2.32313	Sterimol/B2: 3.08033	Sterimol/B3: 3.97953
Sterimol/B4: 5.55682	Sterimol/L: 16.181

Surface and Volume Properties
Accessible surface: 502.983	Positive charged surface: 315.387	Negative charged surface: 187.596	Volume: 256.25
Hydrophobic surface: 322.661	Hydrophilic surface: 180.322

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00790228
CHEMBRIDGE-ZINC04813568