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MMsINC code: MMs02238061

Type: Neutral
Formula: C₂₄H₂₅NO₄

SMILES:

O1c2c(cccc2\C=C\C(OCCN(CC)CC)=O)C(=O)C=C1c1ccccc1

InChI:

InChI=1/C24H25NO4/c1-3-25(4-2)15-16-28-23(27)14-13-19-11-8-12-20-21(26)17-22(29-24(19)20)18-9-6-5-7-10-18/h5-14,17H,3-4,15-16H2,1-2H3/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.449 kcal/mol

Physical Properties
Molecular Weight: 391.467 g/mol	logS: -5.98835	SlogP: 4.201	Reactive groups: 1

Topological Properties
Globularity: 0.0388463	Sterimol/B1: 2.26998	Sterimol/B2: 5.28702	Sterimol/B3: 5.89344
Sterimol/B4: 7.43111	Sterimol/L: 18.7515

Surface and Volume Properties
Accessible surface: 708.39	Positive charged surface: 427.752	Negative charged surface: 280.638	Volume: 392.75
Hydrophobic surface: 582.45	Hydrophilic surface: 125.94

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs02238062
NCID-ZINC01580463