MMsINC Database Search


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MMsINC code: MMs02354538

Type: Neutral
Formula: C₆H₁₀N₂O₅

SMILES:

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

InChI:

InChI=1/C6H10N2O5/c7-3(1-4(9)10)6(13)8-2-5(11)12/h3H,1-2,7H2,(H,8,13)(H,9,10)(H,11,12)/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6659 kcal/mol

Physical Properties
Molecular Weight: 190.155 g/mol	logS: 0.67193	SlogP: -2.0108	Reactive groups: 0

Topological Properties
Globularity: 0.0611445	Sterimol/B1: 2.46478	Sterimol/B2: 3.12553	Sterimol/B3: 3.43785
Sterimol/B4: 4.24752	Sterimol/L: 12.764

Surface and Volume Properties
Accessible surface: 373.669	Positive charged surface: 234.805	Negative charged surface: 138.863	Volume: 156.5
Hydrophobic surface: 84.4355	Hydrophilic surface: 289.2335

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs02354539
NCID-ZINC01731777