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MMsINC code: MMs00640717

Type: Neutral
Formula: C₂₀H₁₅NO₆

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2722 kcal/mol

Physical Properties
Molecular Weight: 365.341 g/mol	logS: -5.24837	SlogP: 3.2537	Reactive groups: 0

Topological Properties
Globularity: 0.0133108	Sterimol/B1: 2.77368	Sterimol/B2: 2.78527	Sterimol/B3: 4.77609
Sterimol/B4: 5.40983	Sterimol/L: 20.2147

Surface and Volume Properties
Accessible surface: 622.827	Positive charged surface: 337.824	Negative charged surface: 274.188	Volume: 326.25
Hydrophobic surface: 376.136	Hydrophilic surface: 246.691

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00640718
CHEMBRIDGE-ZINC00692375