MMsINC Database Search


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MMsINC code: MMs00346124

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O1CCCOC12c1c(N(Cc3ccccc3OCC)C2=O)cccc1

InChI:

InChI=1/C20H21NO4/c1-2-23-18-11-6-3-8-15(18)14-21-17-10-5-4-9-16(17)20(19(21)22)24-12-7-13-25-20/h3-6,8-11H,2,7,12-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7668 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.44072	SlogP: 3.7997	Reactive groups: 0

Topological Properties
Globularity: 0.151114	Sterimol/B1: 2.32589	Sterimol/B2: 3.3277	Sterimol/B3: 4.35093
Sterimol/B4: 9.70832	Sterimol/L: 12.0481

Surface and Volume Properties
Accessible surface: 550.009	Positive charged surface: 374.218	Negative charged surface: 175.79	Volume: 326.5
Hydrophobic surface: 496.693	Hydrophilic surface: 53.316

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.