MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01270471

Type: Neutral
Formula: C₈H₁₆N₂O₄

SMILES:

OCC(NC(=O)C(=O)NC(CO)C)C

InChI:

InChI=1/C8H16N2O4/c1-5(3-11)9-7(13)8(14)10-6(2)4-12/h5-6,11-12H,3-4H2,1-2H3,(H,9,13)(H,10,14)/t5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5029 kcal/mol

Physical Properties
Molecular Weight: 204.226 g/mol	logS: -0.18502	SlogP: -2.0196	Reactive groups: 0

Topological Properties
Globularity: 0.0816797	Sterimol/B1: 2.07414	Sterimol/B2: 2.42435	Sterimol/B3: 4.2904
Sterimol/B4: 4.52241	Sterimol/L: 13.1534

Surface and Volume Properties
Accessible surface: 434.186	Positive charged surface: 327.241	Negative charged surface: 106.945	Volume: 193
Hydrophobic surface: 218.439	Hydrophilic surface: 215.747

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.