MMsINC Database Search


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

MMsINC code: MMs03076386

Type: Neutral
Formula: C₈H₁₆N₂O₄

SMILES:

OC1C(O)C(NC(=O)C)CNC1CO

InChI:

InChI=1/C8H16N2O4/c1-4(12)10-5-2-9-6(3-11)8(14)7(5)13/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5717 kcal/mol

Physical Properties
Molecular Weight: 204.226 g/mol	logS: 0.92137	SlogP: -2.823	Reactive groups: 0

Topological Properties
Globularity: 0.0979882	Sterimol/B1: 2.98659	Sterimol/B2: 3.20048	Sterimol/B3: 3.28195
Sterimol/B4: 4.91806	Sterimol/L: 12.8896

Surface and Volume Properties
Accessible surface: 407.856	Positive charged surface: 306.876	Negative charged surface: 100.98	Volume: 186.875
Hydrophobic surface: 212.071	Hydrophilic surface: 195.785

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.