MMsINC Database Search


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MMsINC code: MMs00127536

Type: Neutral
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/h2-4,6-7,13-15H,5,8-10H2,1H3/t13-,14+,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2337 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -2.69542	SlogP: 1.6187	Reactive groups: 0

Topological Properties
Globularity: 0.263027	Sterimol/B1: 2.52083	Sterimol/B2: 3.16594	Sterimol/B3: 5.72562
Sterimol/B4: 9.1547	Sterimol/L: 12.5013

Surface and Volume Properties
Accessible surface: 530.38	Positive charged surface: 332.878	Negative charged surface: 197.502	Volume: 288
Hydrophobic surface: 425.768	Hydrophilic surface: 104.612

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs00127538
ASINEX-ZINC00381113