MMsINC Database Search


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MMsINC code: MMs00011853

Type: Ionized
Formula: C₆H₁₀NO₄-

SMILES:

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

InChI:

InChI=1/C6H11NO4/c1-6(7,5(10)11)3-2-4(8)9/h2-3,7H2,1H3,(H,8,9)(H,10,11)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6117 kcal/mol

Physical Properties
Molecular Weight: 160.149 g/mol	logS: -0.18099	SlogP: -3.733	Reactive groups: 0

Topological Properties
Globularity: 0.310833	Sterimol/B1: 2.20652	Sterimol/B2: 3.26282	Sterimol/B3: 3.85437
Sterimol/B4: 4.67929	Sterimol/L: 10.2364

Surface and Volume Properties
Accessible surface: 327.206	Positive charged surface: 179.013	Negative charged surface: 148.192	Volume: 141.625
Hydrophobic surface: 93.4483	Hydrophilic surface: 233.7577

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00011852
ACROSORGANICS-ZINC01757297