MMsINC Database Search


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MMsINC code: MMs02584683

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O1CCCOC12c1c(N(CCOc3ccc(cc3)C)C2=O)cccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5784 kcal/mol

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

Topological Properties
Globularity: 0.125528	Sterimol/B1: 2.88331	Sterimol/B2: 5.28773	Sterimol/B3: 5.57124
Sterimol/B4: 6.68039	Sterimol/L: 14.9922

Surface and Volume Properties
Accessible surface: 588.695	Positive charged surface: 390.363	Negative charged surface: 198.332	Volume: 328
Hydrophobic surface: 555.56	Hydrophilic surface: 33.135

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.