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MMsINC code: MMs01805681

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O\1c2c(ccc(O)c2CN2CCOCC2)C(=O)/C/1=C/c1ccccc1C

InChI:

InChI=1/C21H21NO4/c1-14-4-2-3-5-15(14)12-19-20(24)16-6-7-18(23)17(21(16)26-19)13-22-8-10-25-11-9-22/h2-7,12,23H,8-11,13H2,1H3/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.188 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -4.82339	SlogP: 3.41542	Reactive groups: 1

Topological Properties
Globularity: 0.107654	Sterimol/B1: 3.31791	Sterimol/B2: 4.15563	Sterimol/B3: 5.71303
Sterimol/B4: 6.3712	Sterimol/L: 14.0609

Surface and Volume Properties
Accessible surface: 575.897	Positive charged surface: 383.158	Negative charged surface: 192.739	Volume: 337.375
Hydrophobic surface: 472.172	Hydrophilic surface: 103.725

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01805682
IBS-ZINC02216329