MMsINC Database Search


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MMsINC code: MMs02715277

Type: Neutral
Formula: C₂₄H₂₁NO₄

SMILES:

O1C(C(N(CC1=O)C(OCc1ccccc1)=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H21NO4/c26-21-16-25(24(27)28-17-18-10-4-1-5-11-18)22(19-12-6-2-7-13-19)23(29-21)20-14-8-3-9-15-20/h1-15,22-23H,16-17H2/t22-,23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.758 kcal/mol

Physical Properties
Molecular Weight: 387.435 g/mol	logS: -5.59465	SlogP: 5.122	Reactive groups: 0

Topological Properties
Globularity: 0.130161	Sterimol/B1: 4.33281	Sterimol/B2: 4.48559	Sterimol/B3: 4.99797
Sterimol/B4: 8.28453	Sterimol/L: 15.2534

Surface and Volume Properties
Accessible surface: 646.254	Positive charged surface: 350.379	Negative charged surface: 295.874	Volume: 369.875
Hydrophobic surface: 555.551	Hydrophilic surface: 90.703

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.