MMsINC Database Search


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

MMsINC code: MMs02358574

Type: Neutral
Formula: C₆H₁₀N₂O₆

SMILES:

OC(=O)C(N)(C(N)C(O)=O)CC(O)=O

InChI:

InChI=1/C6H10N2O6/c7-3(4(11)12)6(8,5(13)14)1-2(9)10/h3H,1,7-8H2,(H,9,10)(H,11,12)(H,13,14)/t3-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2573 kcal/mol

Physical Properties
Molecular Weight: 206.154 g/mol	logS: 1.1573	SlogP: -2.3449	Reactive groups: 0

Topological Properties
Globularity: 0.206603	Sterimol/B1: 2.68131	Sterimol/B2: 3.42379	Sterimol/B3: 3.98083
Sterimol/B4: 5.27788	Sterimol/L: 10.8065

Surface and Volume Properties
Accessible surface: 349.799	Positive charged surface: 219.195	Negative charged surface: 130.604	Volume: 161.125
Hydrophobic surface: 41.0415	Hydrophilic surface: 308.7575

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 8	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

MMs02358575
NCID-ZINC01737802