MMsINC Database Search


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MMsINC code: MMs00346126

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O1CCCOC12c1c(N(CCOc3ccccc3)C2=O)cccc1

InChI:

InChI=1/C19H19NO4/c21-18-19(23-12-6-13-24-19)16-9-4-5-10-17(16)20(18)11-14-22-15-7-2-1-3-8-15/h1-5,7-10H,6,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0272 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.13995	SlogP: 3.0134	Reactive groups: 0

Topological Properties
Globularity: 0.1482	Sterimol/B1: 2.62719	Sterimol/B2: 4.97357	Sterimol/B3: 5.42578
Sterimol/B4: 6.99591	Sterimol/L: 13.7727

Surface and Volume Properties
Accessible surface: 554.832	Positive charged surface: 361.799	Negative charged surface: 193.033	Volume: 310.875
Hydrophobic surface: 523.541	Hydrophilic surface: 31.291

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.