MMsINC Database Search


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MMsINC code: MMs01505486

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

o1cc(c2c1cc(OC)cc2)CC(=O)Nc1ccccc1OCCC

InChI:

InChI=1/C20H21NO4/c1-3-10-24-18-7-5-4-6-17(18)21-20(22)11-14-13-25-19-12-15(23-2)8-9-16(14)19/h4-9,12-13H,3,10-11H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3358 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -5.49141	SlogP: 4.41137	Reactive groups: 0

Topological Properties
Globularity: 0.102612	Sterimol/B1: 2.33686	Sterimol/B2: 3.86932	Sterimol/B3: 4.95588
Sterimol/B4: 8.02147	Sterimol/L: 17.845

Surface and Volume Properties
Accessible surface: 630.713	Positive charged surface: 426.311	Negative charged surface: 201.244	Volume: 332.75
Hydrophobic surface: 550.349	Hydrophilic surface: 80.364

Pharmacophoric Properties
Hydrogen bond donors: 1	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.