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MMsINC code: MMs00640718

Type: Ionized
Formula: C₂₀H₁₃NO₆-2

SMILES:

O(CC(=O)Nc1cc(cc(c1)C(=O)[O-])C(=O)[O-])c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H15NO6/c22-18(11-27-17-6-5-12-3-1-2-4-13(12)10-17)21-16-8-14(19(23)24)7-15(9-16)20(25)26/h1-10H,11H2,(H,21,22)(H,23,24)(H,25,26)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9488 kcal/mol

Physical Properties
Molecular Weight: 363.325 g/mol	logS: -5.76927	SlogP: 0.5843	Reactive groups: 0

Topological Properties
Globularity: 0.0015236	Sterimol/B1: 2.38567	Sterimol/B2: 2.38639	Sterimol/B3: 5.07835
Sterimol/B4: 5.69445	Sterimol/L: 19.9892

Surface and Volume Properties
Accessible surface: 618.333	Positive charged surface: 271.904	Negative charged surface: 335.073	Volume: 323
Hydrophobic surface: 384.44	Hydrophilic surface: 233.893

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

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Parent related molecule:

MMs00640717
CHEMBRIDGE-ZINC00692375