MMsINC Database Search


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MMsINC code: MMs00482158

Type: Ionized
Formula: C₆H₁₀NO₄-

SMILES:

O(C(=O)C(N)CCC(=O)[O-])C

InChI:

InChI=1/C6H11NO4/c1-11-6(10)4(7)2-3-5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/p-1/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8437 kcal/mol

Physical Properties
Molecular Weight: 160.149 g/mol	logS: -0.03005	SlogP: -1.9832	Reactive groups: 0

Topological Properties
Globularity: 0.0669709	Sterimol/B1: 2.69594	Sterimol/B2: 2.88009	Sterimol/B3: 3.10673
Sterimol/B4: 5.13414	Sterimol/L: 11.6287

Surface and Volume Properties
Accessible surface: 354.203	Positive charged surface: 237.145	Negative charged surface: 117.058	Volume: 144
Hydrophobic surface: 164.248	Hydrophilic surface: 189.955

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00482157
BACHEM-ZINC01530091