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MMsINC code: MMs03471625

Type: Tautomer
Formula: C₁₇H₁₉NO₇

SMILES:

O1C(=O)C(/C(=N\C(Cc2ccc(O)cc2)C(O)=O)/C)C(OC1(C)C)=O

InChI:

InChI=1/C17H19NO7/c1-9(13-15(22)24-17(2,3)25-16(13)23)18-12(14(20)21)8-10-4-6-11(19)7-5-10/h4-7,12-13,19H,8H2,1-3H3,(H,20,21)/b18-9-/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8296 kcal/mol

Physical Properties
Molecular Weight: 349.339 g/mol	logS: -2.91932	SlogP: 1.30107	Reactive groups: 0

Topological Properties
Globularity: 0.22632	Sterimol/B1: 2.25798	Sterimol/B2: 5.22266	Sterimol/B3: 6.01452
Sterimol/B4: 7.16106	Sterimol/L: 12.2202

Surface and Volume Properties
Accessible surface: 548.705	Positive charged surface: 316.341	Negative charged surface: 232.364	Volume: 311.75
Hydrophobic surface: 302.43	Hydrophilic surface: 246.275

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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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Parent related molecule:

MMs03471624
PUBCHEM-ZINC05976156