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MMsINC code: MMs02031623

Type: Neutral
Formula: C₁₇H₁₅NO₆

SMILES:

O(CC)c1ccc(NC(=O)c2cc(ccc2C(O)=O)C(O)=O)cc1

InChI:

InChI=1/C17H15NO6/c1-2-24-12-6-4-11(5-7-12)18-15(19)14-9-10(16(20)21)3-8-13(14)17(22)23/h3-9H,2H2,1H3,(H,18,19)(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4296 kcal/mol

Physical Properties
Molecular Weight: 329.308 g/mol	logS: -3.67126	SlogP: 2.734	Reactive groups: 0

Topological Properties
Globularity: 0.0523904	Sterimol/B1: 2.47323	Sterimol/B2: 4.91561	Sterimol/B3: 4.9578
Sterimol/B4: 6.22579	Sterimol/L: 17.5817

Surface and Volume Properties
Accessible surface: 580.26	Positive charged surface: 349.156	Negative charged surface: 231.104	Volume: 292.375
Hydrophobic surface: 336.392	Hydrophilic surface: 243.868

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs02031624
IFLAB-ZINC04263118