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MMsINC code: MMs00808630

Type: Ionized
Formula: C₁₈H₁₄N₂O₆-2

SMILES:

O=C(Nc1ccccc1C(=O)[O-])c1ccc(NC(=O)CCC(=O)[O-])cc1

InChI:

InChI=1/C18H16N2O6/c21-15(9-10-16(22)23)19-12-7-5-11(6-8-12)17(24)20-14-4-2-1-3-13(14)18(25)26/h1-8H,9-10H2,(H,19,21)(H,20,24)(H,22,23)(H,25,26)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.463 kcal/mol

Physical Properties
Molecular Weight: 354.318 g/mol	logS: -3.80694	SlogP: -0.229	Reactive groups: 0

Topological Properties
Globularity: 0.0056509	Sterimol/B1: 2.53019	Sterimol/B2: 2.63891	Sterimol/B3: 3.88536
Sterimol/B4: 5.46387	Sterimol/L: 21.1086

Surface and Volume Properties
Accessible surface: 590.99	Positive charged surface: 293.251	Negative charged surface: 297.739	Volume: 312.375
Hydrophobic surface: 344.068	Hydrophilic surface: 246.922

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00808629
CHEMBRIDGE-ZINC04885428