MMsINC Database Search


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MMsINC code: MMs02358578

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5208 kcal/mol

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

Topological Properties
Globularity: 0.221622	Sterimol/B1: 2.83208	Sterimol/B2: 3.43653	Sterimol/B3: 3.95202
Sterimol/B4: 5.22675	Sterimol/L: 9.95591

Surface and Volume Properties
Accessible surface: 353.302	Positive charged surface: 223.641	Negative charged surface: 129.66	Volume: 160.5
Hydrophobic surface: 37.5759	Hydrophilic surface: 315.7261

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

MMs02358579
NCID-ZINC01737806