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MMsINC code: MMs02667663

Type: Tautomer
Formula: C₁₇H₁₉NO₅

SMILES:

O1CCCC1CN1C(\C(=C(\O)/C)\C(=O)C1=O)c1ccc(O)cc1

InChI:

InChI=1/C17H19NO5/c1-10(19)14-15(11-4-6-12(20)7-5-11)18(17(22)16(14)21)9-13-3-2-8-23-13/h4-7,13,15,19-20H,2-3,8-9H2,1H3/b14-10+/t13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.008 kcal/mol

Physical Properties
Molecular Weight: 317.341 g/mol	logS: -2.43513	SlogP: 1.9511	Reactive groups: 1

Topological Properties
Globularity: 0.150752	Sterimol/B1: 2.31705	Sterimol/B2: 3.37501	Sterimol/B3: 4.42734
Sterimol/B4: 9.63159	Sterimol/L: 12.9666

Surface and Volume Properties
Accessible surface: 543.236	Positive charged surface: 347.911	Negative charged surface: 195.326	Volume: 297.125
Hydrophobic surface: 392.656	Hydrophilic surface: 150.58

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs02667661
PUBCHEM-ZINC00381177