MMsINC Database Search


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MMsINC code: MMs00127528

Type: Tautomer
Formula: C₁₇H₁₉NO₄

SMILES:

O1CCCC1CN1C(C(C(=O)C)=C(O)C1=O)c1ccccc1

InChI:

InChI=1/C17H19NO4/c1-11(19)14-15(12-6-3-2-4-7-12)18(17(21)16(14)20)10-13-8-5-9-22-13/h2-4,6-7,13,15,20H,5,8-10H2,1H3/t13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2551 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -2.79708	SlogP: 2.2455	Reactive groups: 1

Topological Properties
Globularity: 0.180698	Sterimol/B1: 2.36126	Sterimol/B2: 3.99267	Sterimol/B3: 5.8848
Sterimol/B4: 6.54872	Sterimol/L: 12.9992

Surface and Volume Properties
Accessible surface: 527.8	Positive charged surface: 350.475	Negative charged surface: 177.325	Volume: 290.375
Hydrophobic surface: 411.111	Hydrophilic surface: 116.689

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs00127527
ASINEX-ZINC00381109