MMsINC Database Search


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MMsINC code: MMs00484623

Type: Ionized
Formula: C₇H₁₁N₂O₅-

SMILES:

O=C(NCC(=O)[O-])CCC([NH3+])C(=O)[O-]

InChI:

InChI=1/C7H12N2O5/c8-4(7(13)14)1-2-5(10)9-3-6(11)12/h4H,1-3,8H2,(H,9,10)(H,11,12)(H,13,14)/p-1/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.5005 kcal/mol

Physical Properties
Molecular Weight: 203.174 g/mol	logS: -0.02635	SlogP: -5.0069	Reactive groups: 0

Topological Properties
Globularity: 0.0507542	Sterimol/B1: 2.76698	Sterimol/B2: 2.95773	Sterimol/B3: 3.08125
Sterimol/B4: 4.15259	Sterimol/L: 14.3554

Surface and Volume Properties
Accessible surface: 396.689	Positive charged surface: 231.483	Negative charged surface: 165.206	Volume: 174
Hydrophobic surface: 113.646	Hydrophilic surface: 283.043

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 1
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:

Parent related molecule:

MMs00484622
BACHEM-ZINC03995565