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MMsINC code: MMs02031624

Type: Ionized
Formula: C₁₇H₁₃NO₆-2

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)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1528 kcal/mol

Physical Properties
Molecular Weight: 327.292 g/mol	logS: -4.19216	SlogP: 0.0646	Reactive groups: 0

Topological Properties
Globularity: 0.010561	Sterimol/B1: 2.50308	Sterimol/B2: 2.95989	Sterimol/B3: 4.87293
Sterimol/B4: 5.68535	Sterimol/L: 18.3837

Surface and Volume Properties
Accessible surface: 553.376	Positive charged surface: 277.537	Negative charged surface: 275.839	Volume: 289.125
Hydrophobic surface: 339.557	Hydrophilic surface: 213.819

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs02031623
IFLAB-ZINC04263118