MMsINC Database Search


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MMsINC code: MMs01399839

Type: Neutral
Formula: C₁₆H₂₀N₂O₅

SMILES:

O(C(=O)C(C(OCC)=O)=CNc1cc(NC(=O)C)ccc1)CC

InChI:

InChI=1/C16H20N2O5/c1-4-22-15(20)14(16(21)23-5-2)10-17-12-7-6-8-13(9-12)18-11(3)19/h6-10,17H,4-5H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1319 kcal/mol

Physical Properties
Molecular Weight: 320.345 g/mol	logS: -3.14371	SlogP: 2.067	Reactive groups: 0

Topological Properties
Globularity: 0.0122337	Sterimol/B1: 2.54011	Sterimol/B2: 2.78949	Sterimol/B3: 3.61758
Sterimol/B4: 7.02686	Sterimol/L: 18.7852

Surface and Volume Properties
Accessible surface: 601.027	Positive charged surface: 388.643	Negative charged surface: 212.384	Volume: 305.375
Hydrophobic surface: 433.271	Hydrophilic surface: 167.756

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.