MMsINC Database Search


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MMsINC code: MMs01597512

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

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

InChI:

InChI=1/C22H22N2O4/c1-14-20(15(2)24(23-14)18-8-6-5-7-9-18)22(26)28-16(3)21(25)17-10-12-19(27-4)13-11-17/h5-13,16H,1-4H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.044 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -5.02414	SlogP: 3.92594	Reactive groups: 0

Topological Properties
Globularity: 0.043341	Sterimol/B1: 2.12508	Sterimol/B2: 2.14056	Sterimol/B3: 5.3814
Sterimol/B4: 6.84216	Sterimol/L: 21.6468

Surface and Volume Properties
Accessible surface: 668.56	Positive charged surface: 387.876	Negative charged surface: 280.685	Volume: 367.75
Hydrophobic surface: 564.599	Hydrophilic surface: 103.961

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.