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MMsINC code: MMs03914517

Type: Neutral
Formula: C₈H₁₄N₂O₅

SMILES:

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

InChI:

InChI=1/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8338 kcal/mol

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

Topological Properties
Globularity: 0.0480746	Sterimol/B1: 2.22512	Sterimol/B2: 2.59768	Sterimol/B3: 3.256
Sterimol/B4: 5.1812	Sterimol/L: 14.0829

Surface and Volume Properties
Accessible surface: 438.907	Positive charged surface: 290.816	Negative charged surface: 148.092	Volume: 194.5
Hydrophobic surface: 138.476	Hydrophilic surface: 300.431

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

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Ions/Tautomers related molecules

MMs03914518
SIAL-ZINC02560745