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MMsINC code: MMs03917357

Type: Neutral
Formula: C₁₅H₁₃NO₄

SMILES:

O(C)c1cc(\C=N/c2ccccc2C(O)=O)c(O)cc1

InChI:

InChI=1/C15H13NO4/c1-20-11-6-7-14(17)10(8-11)9-16-13-5-3-2-4-12(13)15(18)19/h2-9,17H,1H3,(H,18,19)/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.034 kcal/mol

Physical Properties
Molecular Weight: 271.272 g/mol	logS: -2.96745	SlogP: 2.8496	Reactive groups: 0

Topological Properties
Globularity: 0.225424	Sterimol/B1: 2.47873	Sterimol/B2: 2.9166	Sterimol/B3: 5.36855
Sterimol/B4: 8.00988	Sterimol/L: 11.8245

Surface and Volume Properties
Accessible surface: 466.348	Positive charged surface: 309.935	Negative charged surface: 156.413	Volume: 247
Hydrophobic surface: 304.84	Hydrophilic surface: 161.508

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03917358
SIAL-ZINC04530055