MMsINC Database Search


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MMsINC code: MMs00287372

Type: Neutral
Formula: C₁₂H₂₄N₂O₄

SMILES:

O(CC(C)C)C(=O)NC(CC)COC(=O)NCC

InChI:

InChI=1/C12H24N2O4/c1-5-10(8-18-11(15)13-6-2)14-12(16)17-7-9(3)4/h9-10H,5-8H2,1-4H3,(H,13,15)(H,14,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.1636 kcal/mol

Physical Properties
Molecular Weight: 260.334 g/mol	logS: -1.67626	SlogP: 1.8933	Reactive groups: 0

Topological Properties
Globularity: 0.067119	Sterimol/B1: 2.27461	Sterimol/B2: 2.49128	Sterimol/B3: 5.04306
Sterimol/B4: 7.42478	Sterimol/L: 16.9483

Surface and Volume Properties
Accessible surface: 563.105	Positive charged surface: 433.447	Negative charged surface: 129.659	Volume: 266.5
Hydrophobic surface: 377.613	Hydrophilic surface: 185.492

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.