MMsINC Database Search


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MMsINC code: MMs01546409

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O1CCCOC12c1c(N(CCOc3cc(ccc3)C)C2=O)cccc1

InChI:

InChI=1/C20H21NO4/c1-15-6-4-7-16(14-15)23-13-10-21-18-9-3-2-8-17(18)20(19(21)22)24-11-5-12-25-20/h2-4,6-9,14H,5,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6666 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.61387	SlogP: 3.32182	Reactive groups: 0

Topological Properties
Globularity: 0.130974	Sterimol/B1: 3.26874	Sterimol/B2: 4.05854	Sterimol/B3: 5.08924
Sterimol/B4: 7.79612	Sterimol/L: 14.1112

Surface and Volume Properties
Accessible surface: 585.564	Positive charged surface: 390.478	Negative charged surface: 195.086	Volume: 326.25
Hydrophobic surface: 553.598	Hydrophilic surface: 31.966

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.