MMsINC Database Search


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MMsINC code: MMs01642157

Type: Neutral
Formula: C₁₇H₂₂N₂O₆

SMILES:

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

InChI:

InChI=1/C17H22N2O6/c1-3-24-16(22)5-4-10-18-15(21)11-25-17(23)13-6-8-14(9-7-13)19-12(2)20/h6-9H,3-5,10-11H2,1-2H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5573 kcal/mol

Physical Properties
Molecular Weight: 350.371 g/mol	logS: -2.9677	SlogP: 1.2613	Reactive groups: 1

Topological Properties
Globularity: 0.00645185	Sterimol/B1: 2.51147	Sterimol/B2: 2.74918	Sterimol/B3: 2.85566
Sterimol/B4: 5.24456	Sterimol/L: 25.3289

Surface and Volume Properties
Accessible surface: 680.134	Positive charged surface: 454.588	Negative charged surface: 225.546	Volume: 331.125
Hydrophobic surface: 472.128	Hydrophilic surface: 208.006

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.