MMsINC Database Search


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MMsINC code: MMs01441034

Type: Neutral
Formula: C₁₉H₂₀N₂O₅

SMILES:

O(C)c1ccc(cc1)CC(OCC(=O)Nc1ccc(NC(=O)C)cc1)=O

InChI:

InChI=1/C19H20N2O5/c1-13(22)20-15-5-7-16(8-6-15)21-18(23)12-26-19(24)11-14-3-9-17(25-2)10-4-14/h3-10H,11-12H2,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.373 kcal/mol

Physical Properties
Molecular Weight: 356.378 g/mol	logS: -4.08434	SlogP: 2.37797	Reactive groups: 1

Topological Properties
Globularity: 0.0244425	Sterimol/B1: 2.29626	Sterimol/B2: 3.39435	Sterimol/B3: 4.16372
Sterimol/B4: 4.41888	Sterimol/L: 23.4964

Surface and Volume Properties
Accessible surface: 655.27	Positive charged surface: 437.197	Negative charged surface: 218.073	Volume: 334.875
Hydrophobic surface: 512.416	Hydrophilic surface: 142.854

Pharmacophoric Properties
Hydrogen bond donors: 2	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.