MMsINC Database Search


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MMsINC code: MMs02345174

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O1c2cc(ccc2OC1c1ccccc1)CC(N)C(OCc1ccccc1)=O

InChI:

InChI=1/C23H21NO4/c24-19(22(25)26-15-16-7-3-1-4-8-16)13-17-11-12-20-21(14-17)28-23(27-20)18-9-5-2-6-10-18/h1-12,14,19,23H,13,15,24H2/t19-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.061 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -5.18557	SlogP: 4.13167	Reactive groups: 0

Topological Properties
Globularity: 0.0499574	Sterimol/B1: 2.46127	Sterimol/B2: 3.52298	Sterimol/B3: 4.41192
Sterimol/B4: 8.53693	Sterimol/L: 19.3639

Surface and Volume Properties
Accessible surface: 685.266	Positive charged surface: 404.808	Negative charged surface: 280.458	Volume: 365.875
Hydrophobic surface: 582.285	Hydrophilic surface: 102.981

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.