MMsINC Database Search


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MMsINC code: MMs00341522

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O1CCCOC12c1c(N(Cc3ccc(OC)cc3)C2=O)c(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.453 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.27398	SlogP: 3.71802	Reactive groups: 0

Topological Properties
Globularity: 0.179664	Sterimol/B1: 2.97417	Sterimol/B2: 3.30544	Sterimol/B3: 4.89982
Sterimol/B4: 8.53926	Sterimol/L: 14.4836

Surface and Volume Properties
Accessible surface: 570.625	Positive charged surface: 395.317	Negative charged surface: 175.307	Volume: 322.375
Hydrophobic surface: 522.472	Hydrophilic surface: 48.153

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.