MMsINC Database Search


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MMsINC code: MMs00482598

Type: Ionized
Formula: C₇H₁₁N₂O₅-

SMILES:

O=C(NCC(=O)[O-])C([NH3+])CCC(=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)/p-1/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-20.9229 kcal/mol

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

Topological Properties
Globularity: 0.073104	Sterimol/B1: 2.41567	Sterimol/B2: 3.20241	Sterimol/B3: 3.49483
Sterimol/B4: 4.38258	Sterimol/L: 13.3224

Surface and Volume Properties
Accessible surface: 389.269	Positive charged surface: 226.278	Negative charged surface: 162.991	Volume: 170.875
Hydrophobic surface: 124.714	Hydrophilic surface: 264.555

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:

MMs00482597
BACHEM-ZINC01731776