MMsINC Database Search


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MMsINC code: MMs00112343

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O1CCN(CC1)C(=O)c1ccccc1OC(=O)c1ccccc1C

InChI:

InChI=1/C19H19NO4/c1-14-6-2-3-7-15(14)19(22)24-17-9-5-4-8-16(17)18(21)20-10-12-23-13-11-20/h2-9H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.824 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.30448	SlogP: 2.68662	Reactive groups: 0

Topological Properties
Globularity: 0.228545	Sterimol/B1: 2.21391	Sterimol/B2: 5.90666	Sterimol/B3: 6.1486
Sterimol/B4: 6.3539	Sterimol/L: 13.6648

Surface and Volume Properties
Accessible surface: 537.139	Positive charged surface: 350.687	Negative charged surface: 186.451	Volume: 310.25
Hydrophobic surface: 489.241	Hydrophilic surface: 47.898

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules: no related molecules available.