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MMsINC code: MMs01962075

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O\1c2c(C(=O)/C/1=C\c1ccccc1)c(cc(O)c2CN1CCOCC1)C

InChI:

InChI=1/C21H21NO4/c1-14-11-17(23)16(13-22-7-9-25-10-8-22)21-19(14)20(24)18(26-21)12-15-5-3-2-4-6-15/h2-6,11-12,23H,7-10,13H2,1H3/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.607 kcal/mol

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

Topological Properties
Globularity: 0.119599	Sterimol/B1: 2.15671	Sterimol/B2: 3.84825	Sterimol/B3: 3.92433
Sterimol/B4: 11.0379	Sterimol/L: 14.2486

Surface and Volume Properties
Accessible surface: 579.122	Positive charged surface: 388.477	Negative charged surface: 190.646	Volume: 338.125
Hydrophobic surface: 482.733	Hydrophilic surface: 96.389

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

MMs01962076
IBS-ZINC06661662