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MMsINC code: MMs00794448

Type: Ionized
Formula: C₂₀H₁₃NO₅-2

SMILES:

O=C([O-])c1cc(cc(NC(=O)Cc2c3c(ccc2)cccc3)c1)C(=O)[O-]

InChI:

InChI=1/C20H15NO5/c22-18(11-13-6-3-5-12-4-1-2-7-17(12)13)21-16-9-14(19(23)24)8-15(10-16)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)=87.3165 kcal/mol

Physical Properties
Molecular Weight: 347.326 g/mol	logS: -5.75392	SlogP: 0.74797	Reactive groups: 0

Topological Properties
Globularity: 0.0987652	Sterimol/B1: 2.5475	Sterimol/B2: 2.86038	Sterimol/B3: 5.26563
Sterimol/B4: 7.43111	Sterimol/L: 15.8367

Surface and Volume Properties
Accessible surface: 582.972	Positive charged surface: 250.37	Negative charged surface: 321.172	Volume: 317
Hydrophobic surface: 367.812	Hydrophilic surface: 215.16

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00794447
CHEMBRIDGE-ZINC04828596