MMsINC Database Search


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MMsINC code: MMs01396355

Type: Neutral
Formula: C₁₇H₂₀N₂O₅

SMILES:

o1nc(C)c(COC(=O)CNC(=O)c2ccccc2OCC)c1C

InChI:

InChI=1/C17H20N2O5/c1-4-22-15-8-6-5-7-13(15)17(21)18-9-16(20)23-10-14-11(2)19-24-12(14)3/h5-8H,4,9-10H2,1-3H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.934 kcal/mol

Physical Properties
Molecular Weight: 332.356 g/mol	logS: -3.3578	SlogP: 2.42974	Reactive groups: 1

Topological Properties
Globularity: 0.0707841	Sterimol/B1: 1.969	Sterimol/B2: 4.59122	Sterimol/B3: 4.62739
Sterimol/B4: 8.68137	Sterimol/L: 17.4372

Surface and Volume Properties
Accessible surface: 624.465	Positive charged surface: 385.29	Negative charged surface: 239.175	Volume: 314.375
Hydrophobic surface: 490.702	Hydrophilic surface: 133.763

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.