MMsINC Database Search


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MMsINC code: MMs00482302

Type: Neutral
Formula: C₈H₁₄N₂O₅

SMILES:

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

InChI:

InChI=1/C8H14N2O5/c1-4(8(14)15)10-7(13)5(9)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/t4-,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2999 kcal/mol

Physical Properties
Molecular Weight: 218.209 g/mol	logS: 0.14295	SlogP: -1.2322	Reactive groups: 0

Topological Properties
Globularity: 0.0571004	Sterimol/B1: 2.62387	Sterimol/B2: 3.30277	Sterimol/B3: 3.39548
Sterimol/B4: 4.97028	Sterimol/L: 13.3549

Surface and Volume Properties
Accessible surface: 428.7	Positive charged surface: 272.854	Negative charged surface: 155.846	Volume: 192.75
Hydrophobic surface: 132.875	Hydrophilic surface: 295.825

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

MMs00482303
BACHEM-ZINC01576200