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MMsINC code: MMs00837228

Type: Neutral
Formula: C₁₆H₁₃NO₅

SMILES:

O(C(=O)c1cc(NC(=O)c2ccccc2C(O)=O)ccc1)C

InChI:

InChI=1/C16H13NO5/c1-22-16(21)10-5-4-6-11(9-10)17-14(18)12-7-2-3-8-13(12)15(19)20/h2-9H,1H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5905 kcal/mol

Physical Properties
Molecular Weight: 299.282 g/mol	logS: -3.706	SlogP: 2.4237	Reactive groups: 0

Topological Properties
Globularity: 0.0192032	Sterimol/B1: 2.51989	Sterimol/B2: 2.87676	Sterimol/B3: 3.56825
Sterimol/B4: 7.12297	Sterimol/L: 16.428

Surface and Volume Properties
Accessible surface: 526.086	Positive charged surface: 325.101	Negative charged surface: 200.985	Volume: 269.5
Hydrophobic surface: 377.895	Hydrophilic surface: 148.191

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00837229
CHEMDIV-ZINC00189922