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MMsINC code: MMs02050835

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

O1c2c(c(CN3CCOCC3)c(O)cc2)C(=O)C=C1c1ccc(OC)cc1

InChI:

InChI=1/C21H21NO5/c1-25-15-4-2-14(3-5-15)20-12-18(24)21-16(13-22-8-10-26-11-9-22)17(23)6-7-19(21)27-20/h2-7,12,23H,8-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.034 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -4.39985	SlogP: 3.1156	Reactive groups: 1

Topological Properties
Globularity: 0.0507643	Sterimol/B1: 3.67751	Sterimol/B2: 3.89064	Sterimol/B3: 3.99611
Sterimol/B4: 7.27162	Sterimol/L: 17.5268

Surface and Volume Properties
Accessible surface: 607.456	Positive charged surface: 444.704	Negative charged surface: 162.752	Volume: 341
Hydrophobic surface: 517.291	Hydrophilic surface: 90.165

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs02050836
IFLAB-ZINC04387308