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MMsINC code: MMs01989617

Type: Neutral
Formula: C₂₁H₂₂N₂O₅

SMILES:

O(CC(=O)N1CCN(CC1)C(=O)c1ccccc1C(O)=O)c1cc(ccc1)C

InChI:

InChI=1/C21H22N2O5/c1-15-5-4-6-16(13-15)28-14-19(24)22-9-11-23(12-10-22)20(25)17-7-2-3-8-18(17)21(26)27/h2-8,13H,9-12,14H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.108 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -3.92848	SlogP: 2.05662	Reactive groups: 0

Topological Properties
Globularity: 0.0541382	Sterimol/B1: 3.85979	Sterimol/B2: 4.55092	Sterimol/B3: 5.19644
Sterimol/B4: 5.35186	Sterimol/L: 18.5466

Surface and Volume Properties
Accessible surface: 640.872	Positive charged surface: 411.553	Negative charged surface: 229.319	Volume: 357.625
Hydrophobic surface: 497.081	Hydrophilic surface: 143.791

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01989618
IFLAB-ZINC02456371