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MMsINC code: MMs01430092

Type: Neutral
Formula: C₂₀H₂₂N₂O₆

SMILES:

Oc1cc(O)ccc1C(OCC(=O)N(CC(=O)Nc1ccccc1CC)C)=O

InChI:

InChI=1/C20H22N2O6/c1-3-13-6-4-5-7-16(13)21-18(25)11-22(2)19(26)12-28-20(27)15-9-8-14(23)10-17(15)24/h4-10,23-24H,3,11-12H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.339 kcal/mol

Physical Properties
Molecular Weight: 386.404 g/mol	logS: -3.78141	SlogP: 1.91407	Reactive groups: 0

Topological Properties
Globularity: 0.0785198	Sterimol/B1: 2.54443	Sterimol/B2: 4.38651	Sterimol/B3: 6.30861
Sterimol/B4: 7.33258	Sterimol/L: 18.8796

Surface and Volume Properties
Accessible surface: 678.597	Positive charged surface: 442.308	Negative charged surface: 236.289	Volume: 358.75
Hydrophobic surface: 472.711	Hydrophilic surface: 205.886

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: no related molecules available.