MMsINC Database Search


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MMsINC code: MMs01481314

Type: Neutral
Formula: C₁₉H₂₀N₂O₅

SMILES:

O(C)c1ccc(cc1)CNC(=O)COC(=O)CNC(=O)c1ccccc1

InChI:

InChI=1/C19H20N2O5/c1-25-16-9-7-14(8-10-16)11-20-17(22)13-26-18(23)12-21-19(24)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,20,22)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0509 kcal/mol

Physical Properties
Molecular Weight: 356.378 g/mol	logS: -3.93003	SlogP: 1.551	Reactive groups: 1

Topological Properties
Globularity: 0.0188309	Sterimol/B1: 2.82415	Sterimol/B2: 2.90949	Sterimol/B3: 4.56807
Sterimol/B4: 6.24318	Sterimol/L: 23.3061

Surface and Volume Properties
Accessible surface: 671.788	Positive charged surface: 430.935	Negative charged surface: 240.853	Volume: 337.25
Hydrophobic surface: 508.69	Hydrophilic surface: 163.098

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.