MMsINC Database Search


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MMsINC code: MMs01382595

Type: Neutral
Formula: C₂₀H₂₀N₂O₅

SMILES:

O1CC(=O)N(c2c1cccc2)CC(OCC(=O)Nc1ccc(cc1)CC)=O

InChI:

InChI=1/C20H20N2O5/c1-2-14-7-9-15(10-8-14)21-18(23)12-27-20(25)11-22-16-5-3-4-6-17(16)26-13-19(22)24/h3-10H,2,11-13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.183 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -5.07394	SlogP: 2.15627	Reactive groups: 1

Topological Properties
Globularity: 0.0328878	Sterimol/B1: 3.03791	Sterimol/B2: 3.82427	Sterimol/B3: 4.00559
Sterimol/B4: 5.84949	Sterimol/L: 20.3539

Surface and Volume Properties
Accessible surface: 652.264	Positive charged surface: 408.215	Negative charged surface: 244.049	Volume: 345.5
Hydrophobic surface: 494.828	Hydrophilic surface: 157.436

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.