MMsINC Database Search


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MMsINC code: MMs01503452

Type: Neutral
Formula: C₂₃H₂₄N₂O₄

SMILES:

O(CC)c1ccc(cc1)C(=O)C(OC(=O)c1c(n(nc1C)-c1ccccc1)C)C

InChI:

InChI=1/C23H24N2O4/c1-5-28-20-13-11-18(12-14-20)22(26)17(4)29-23(27)21-15(2)24-25(16(21)3)19-9-7-6-8-10-19/h6-14,17H,5H2,1-4H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.787 kcal/mol

Physical Properties
Molecular Weight: 392.455 g/mol	logS: -5.35135	SlogP: 4.31604	Reactive groups: 0

Topological Properties
Globularity: 0.0370159	Sterimol/B1: 2.93315	Sterimol/B2: 3.54512	Sterimol/B3: 4.69488
Sterimol/B4: 5.46238	Sterimol/L: 22.5904

Surface and Volume Properties
Accessible surface: 707.487	Positive charged surface: 401.659	Negative charged surface: 305.828	Volume: 386.125
Hydrophobic surface: 582.982	Hydrophilic surface: 124.505

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.