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MMsINC code: MMs00400713

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O(CC(O)Cn1c2c(nc1C)cccc2)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C18H18N2O4/c1-12-19-16-7-2-3-8-17(16)20(12)10-14(21)11-24-15-6-4-5-13(9-15)18(22)23/h2-9,14,21H,10-11H2,1H3,(H,22,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6385 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -3.30246	SlogP: 2.74922	Reactive groups: 0

Topological Properties
Globularity: 0.0685607	Sterimol/B1: 2.27112	Sterimol/B2: 3.8533	Sterimol/B3: 4.73951
Sterimol/B4: 8.06044	Sterimol/L: 18.2138

Surface and Volume Properties
Accessible surface: 582.97	Positive charged surface: 339.128	Negative charged surface: 243.842	Volume: 308.75
Hydrophobic surface: 422.669	Hydrophilic surface: 160.301

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00400714
ASINEX-ZINC04905092