MMsINC Database Search


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

MMsINC code: MMs02232113

Type: Neutral
Formula: C₆H₁₂N₂O₄

SMILES:

O(NC(=O)CCC(N)C(O)=O)C

InChI:

InChI=1/C6H12N2O4/c1-12-8-5(9)3-2-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0736 kcal/mol

Physical Properties
Molecular Weight: 176.172 g/mol	logS: 0.21144	SlogP: -1.1439	Reactive groups: 0

Topological Properties
Globularity: 0.0488738	Sterimol/B1: 2.74778	Sterimol/B2: 2.95284	Sterimol/B3: 3.18783
Sterimol/B4: 3.80444	Sterimol/L: 13.3681

Surface and Volume Properties
Accessible surface: 386.776	Positive charged surface: 282.84	Negative charged surface: 103.936	Volume: 159.375
Hydrophobic surface: 170.463	Hydrophilic surface: 216.313

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.