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MMsINC code: MMs03403884

Type: Neutral
Formula: C₈H₁₄N₂O₅

SMILES:

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

InChI:

InChI=1/C8H14N2O5/c9-5(1-2-6(11)12)8(15)10-4-3-7(13)14/h5H,1-4,9H2,(H,10,15)(H,11,12)(H,13,14)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.4709 kcal/mol

Physical Properties
Molecular Weight: 218.209 g/mol	logS: 0.58824	SlogP: -1.2306	Reactive groups: 0

Topological Properties
Globularity: 0.0506298	Sterimol/B1: 2.65956	Sterimol/B2: 3.23609	Sterimol/B3: 3.66744
Sterimol/B4: 4.48435	Sterimol/L: 15.0051

Surface and Volume Properties
Accessible surface: 440.084	Positive charged surface: 293.81	Negative charged surface: 146.275	Volume: 191.25
Hydrophobic surface: 149.58	Hydrophilic surface: 290.504

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

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Ions/Tautomers related molecules

MMs03403885
PUBCHEM-ZINC05828389