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MMsINC code: MMs03359117

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O1C=2C(C=CC(=O)C=2CN2CCOCC2)=C(O)C(c2ccccc2)=C1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.835 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -4.3825	SlogP: 2.9851	Reactive groups: 1

Topological Properties
Globularity: 0.0769506	Sterimol/B1: 2.54271	Sterimol/B2: 2.61854	Sterimol/B3: 4.77744
Sterimol/B4: 8.00531	Sterimol/L: 16.2241

Surface and Volume Properties
Accessible surface: 590.395	Positive charged surface: 393.163	Negative charged surface: 191.64	Volume: 335.375
Hydrophobic surface: 509.63	Hydrophilic surface: 80.765

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03359118
PUBCHEM-ZINC05721489