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CHEMBRIDGE-ZINC04040672

MMsINC code: MMs00760474

Type: Ionized
Formula: C₁₈H₁₄N₂O₆-2

SMILES:

O=C(NC(CC(=O)[O-])C(=O)[O-])c1ccccc1NC(=O)c1ccccc1

InChI:

InChI=1/C18H16N2O6/c21-15(22)10-14(18(25)26)20-17(24)12-8-4-5-9-13(12)19-16(23)11-6-2-1-3-7-11/h1-9,14H,10H2,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4379 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 354.318 g/mol	logS: -3.8955	SlogP: -1.0728	Reactive groups: 0

Topological Properties
Globularity: 0.08948	Sterimol/B1: 3.34175	Sterimol/B2: 4.24417	Sterimol/B3: 4.76524
Sterimol/B4: 8.8619	Sterimol/L: 14.5426

Surface and Volume Properties
Accessible surface: 575.693	Positive charged surface: 274.707	Negative charged surface: 300.986	Volume: 309.875
Hydrophobic surface: 362.408	Hydrophilic surface: 213.285

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs00760473
CHEMBRIDGE-ZINC04040672