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MMsINC code: MMs00482597

Type: Neutral
Formula: C₇H₁₂N₂O₅

SMILES:

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

InChI:

InChI=1/C7H12N2O5/c8-4(1-2-5(10)11)7(14)9-3-6(12)13/h4H,1-3,8H2,(H,9,14)(H,10,11)(H,12,13)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9485 kcal/mol

Physical Properties
Molecular Weight: 204.182 g/mol	logS: 0.47016	SlogP: -1.6207	Reactive groups: 0

Topological Properties
Globularity: 0.0622314	Sterimol/B1: 2.72314	Sterimol/B2: 3.26349	Sterimol/B3: 3.52392
Sterimol/B4: 4.39325	Sterimol/L: 13.5879

Surface and Volume Properties
Accessible surface: 404.806	Positive charged surface: 258.602	Negative charged surface: 146.203	Volume: 174.875
Hydrophobic surface: 106.938	Hydrophilic surface: 297.868

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

MMs00482598
BACHEM-ZINC01731776