MMsINC Database Search


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

MMsINC code: MMs03219613

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)=53.8452 kcal/mol

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

Topological Properties
Globularity: 0.0766009	Sterimol/B1: 2.84327	Sterimol/B2: 3.20718	Sterimol/B3: 3.31907
Sterimol/B4: 4.80981	Sterimol/L: 12.9858

Surface and Volume Properties
Accessible surface: 401.167	Positive charged surface: 295.295	Negative charged surface: 105.873	Volume: 189.25
Hydrophobic surface: 207.676	Hydrophilic surface: 193.491

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.