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MMsINC code: MMs00793967

Type: Ionized
Formula: C₂₀H₁₃NO₆-2

SMILES:

O(CC(=O)Nc1cc(cc(c1)C(=O)[O-])C(=O)[O-])c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H15NO6/c22-18(11-27-17-7-3-5-12-4-1-2-6-16(12)17)21-15-9-13(19(23)24)8-14(10-15)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)=97.848 kcal/mol

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

Topological Properties
Globularity: 0.00180387	Sterimol/B1: 2.3755	Sterimol/B2: 2.39728	Sterimol/B3: 3.74385
Sterimol/B4: 6.99244	Sterimol/L: 18.6203

Surface and Volume Properties
Accessible surface: 612.217	Positive charged surface: 270.936	Negative charged surface: 330.086	Volume: 324.625
Hydrophobic surface: 382.928	Hydrophilic surface: 229.289

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:

MMs00793966
CHEMBRIDGE-ZINC04825716