MMsINC Database Search


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MMsINC code: MMs02169474

Type: Neutral
Formula: C₁₆H₂₀N₂O₆

SMILES:

O(C(=O)CNC(=O)c1ccccc1C(=O)NCC(OCC)=O)CC

InChI:

InChI=1/C16H20N2O6/c1-3-23-13(19)9-17-15(21)11-7-5-6-8-12(11)16(22)18-10-14(20)24-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,17,21)(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5883 kcal/mol

Physical Properties
Molecular Weight: 336.344 g/mol	logS: -3.1479	SlogP: 0.2724	Reactive groups: 1

Topological Properties
Globularity: 0.0223761	Sterimol/B1: 2.40877	Sterimol/B2: 2.96144	Sterimol/B3: 3.86259
Sterimol/B4: 9.82636	Sterimol/L: 20.134

Surface and Volume Properties
Accessible surface: 638.218	Positive charged surface: 432.297	Negative charged surface: 205.921	Volume: 311.625
Hydrophobic surface: 426.962	Hydrophilic surface: 211.256

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.