MMsINC Database Search


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MMsINC code: MMs02850947

Type: Neutral
Formula: C₈H₁₆N₂O₄

SMILES:

O(C(C)C)C(=O)NCCCOC(=O)N

InChI:

InChI=1/C8H16N2O4/c1-6(2)14-8(12)10-4-3-5-13-7(9)11/h6H,3-5H2,1-2H3,(H2,9,11)(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-28.3379 kcal/mol

Physical Properties
Molecular Weight: 204.226 g/mol	logS: -1.0515	SlogP: 0.6064	Reactive groups: 0

Topological Properties
Globularity: 0.0330842	Sterimol/B1: 2.28386	Sterimol/B2: 2.44437	Sterimol/B3: 3.70263
Sterimol/B4: 4.33033	Sterimol/L: 16.4512

Surface and Volume Properties
Accessible surface: 456.391	Positive charged surface: 335.136	Negative charged surface: 121.255	Volume: 194
Hydrophobic surface: 228.109	Hydrophilic surface: 228.282

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.