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MMsINC code: MMs03340387

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

Oc1ccccc1\C=N\C(C(O)c1ccccc1)C(O)=O

InChI:

InChI=1/C16H15NO4/c18-13-9-5-4-8-12(13)10-17-14(16(20)21)15(19)11-6-2-1-3-7-11/h1-10,14-15,18-19H,(H,20,21)/b17-10+/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8542 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -2.68501	SlogP: 2.0934	Reactive groups: 0

Topological Properties
Globularity: 0.214275	Sterimol/B1: 2.52657	Sterimol/B2: 3.33582	Sterimol/B3: 4.2116
Sterimol/B4: 9.12155	Sterimol/L: 12.2199

Surface and Volume Properties
Accessible surface: 502.249	Positive charged surface: 281.849	Negative charged surface: 220.4	Volume: 269.875
Hydrophobic surface: 350.977	Hydrophilic surface: 151.272

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03340388
PUBCHEM-ZINC05666712