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MMsINC code: MMs02165094

Type: Neutral
Formula: C₂₁H₂₂N₂O₆

SMILES:

O1CCN(CC1)c1ccc(cc1NC(=O)c1ccccc1C(O)=O)C(OCC)=O

InChI:

InChI=1/C21H22N2O6/c1-2-29-21(27)14-7-8-18(23-9-11-28-12-10-23)17(13-14)22-19(24)15-5-3-4-6-16(15)20(25)26/h3-8,13H,2,9-12H2,1H3,(H,22,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.606 kcal/mol

Physical Properties
Molecular Weight: 398.415 g/mol	logS: -4.2521	SlogP: 2.6504	Reactive groups: 0

Topological Properties
Globularity: 0.128146	Sterimol/B1: 3.43034	Sterimol/B2: 4.48845	Sterimol/B3: 4.9838
Sterimol/B4: 8.10919	Sterimol/L: 17.6917

Surface and Volume Properties
Accessible surface: 672.395	Positive charged surface: 463.925	Negative charged surface: 208.47	Volume: 365.5
Hydrophobic surface: 490.2	Hydrophilic surface: 182.195

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02165095
MAYBRIDGE-ZINC04307551