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MMsINC code: MMs01815284

Type: Tautomer
Formula: C₁₉H₁₈N₂O₆

SMILES:

O(C(=O)c1ccccc1NC(=O)\C=C(\O)/Nc1ccccc1C(OC)=O)C

InChI:

InChI=1/C19H18N2O6/c1-26-18(24)12-7-3-5-9-14(12)20-16(22)11-17(23)21-15-10-6-4-8-13(15)19(25)27-2/h3-11,20,22H,1-2H3,(H,21,23)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.218 kcal/mol

Physical Properties
Molecular Weight: 370.361 g/mol	logS: -4.17709	SlogP: 2.7098	Reactive groups: 0

Topological Properties
Globularity: 0.164215	Sterimol/B1: 2.3823	Sterimol/B2: 3.62861	Sterimol/B3: 6.81196
Sterimol/B4: 8.91182	Sterimol/L: 16.8893

Surface and Volume Properties
Accessible surface: 646.812	Positive charged surface: 445.721	Negative charged surface: 201.092	Volume: 336.75
Hydrophobic surface: 525.422	Hydrophilic surface: 121.39

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs01815283
IBS-ZINC02250688