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MMsINC code: MMs02586450

Type: Neutral
Formula: C₂₀H₁₆N₂O₆

SMILES:

O(C(=O)c1cnc2c(cccc2C(O)=O)c1Nc1cc(ccc1)C(O)=O)CC

InChI:

InChI=1/C20H16N2O6/c1-2-28-20(27)15-10-21-16-13(7-4-8-14(16)19(25)26)17(15)22-12-6-3-5-11(9-12)18(23)24/h3-10H,2H2,1H3,(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)=109.386 kcal/mol

Physical Properties
Molecular Weight: 380.356 g/mol	logS: -4.24148	SlogP: 3.5515	Reactive groups: 0

Topological Properties
Globularity: 0.1044	Sterimol/B1: 2.1727	Sterimol/B2: 3.5781	Sterimol/B3: 4.37198
Sterimol/B4: 11.6157	Sterimol/L: 16.4991

Surface and Volume Properties
Accessible surface: 618.487	Positive charged surface: 396.51	Negative charged surface: 219.754	Volume: 339.875
Hydrophobic surface: 359.409	Hydrophilic surface: 259.078

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

MMs02586451
OTAVA-ZINC05009315