MMsINC Database Search


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MMsINC code: MMs03407219

Type: Neutral
Formula: C₁₂H₂₄N₂O₄

SMILES:

O(CC(C(C)C)(COC(=O)N)C)C(=O)NCCC

InChI:

InChI=1/C12H24N2O4/c1-5-6-14-11(16)18-8-12(4,9(2)3)7-17-10(13)15/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.6987 kcal/mol

Physical Properties
Molecular Weight: 260.334 g/mol	logS: -2.36004	SlogP: 1.8802	Reactive groups: 0

Topological Properties
Globularity: 0.0709779	Sterimol/B1: 3.36399	Sterimol/B2: 3.43856	Sterimol/B3: 3.60092
Sterimol/B4: 4.41354	Sterimol/L: 17.6899

Surface and Volume Properties
Accessible surface: 530.957	Positive charged surface: 387.01	Negative charged surface: 143.946	Volume: 262.875
Hydrophobic surface: 292.975	Hydrophilic surface: 237.982

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.