MMsINC Database Search


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MMsINC code: MMs00079143

Type: Neutral
Formula: C₁₆H₂₀N₂O₆

SMILES:

O(C(=O)CCC(=O)Nc1ccc(NC(=O)CCC(OC)=O)cc1)C

InChI:

InChI=1/C16H20N2O6/c1-23-15(21)9-7-13(19)17-11-3-5-12(6-4-11)18-14(20)8-10-16(22)24-2/h3-6H,7-10H2,1-2H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9357 kcal/mol

Physical Properties
Molecular Weight: 336.344 g/mol	logS: -2.13308	SlogP: 1.47	Reactive groups: 1

Topological Properties
Globularity: 0.0111806	Sterimol/B1: 2.46044	Sterimol/B2: 2.48517	Sterimol/B3: 3.00791
Sterimol/B4: 7.05324	Sterimol/L: 22.1381

Surface and Volume Properties
Accessible surface: 637.191	Positive charged surface: 466.749	Negative charged surface: 170.442	Volume: 310.75
Hydrophobic surface: 462.514	Hydrophilic surface: 174.677

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.