MMsINC Database Search


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MMsINC code: MMs03034511

Type: Ionized
Formula: C₅H₁₀NO₄-

SMILES:

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

InChI:

InChI=1/C5H11NO4/c1-10-2-3(7)4(6)5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)/p-1/t3-,4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3512 kcal/mol

Physical Properties
Molecular Weight: 148.138 g/mol	logS: 0.52171	SlogP: -2.9291	Reactive groups: 0

Topological Properties
Globularity: 0.0814127	Sterimol/B1: 2.68208	Sterimol/B2: 3.10116	Sterimol/B3: 3.60893
Sterimol/B4: 3.73666	Sterimol/L: 11.2618

Surface and Volume Properties
Accessible surface: 321.113	Positive charged surface: 221.426	Negative charged surface: 99.6872	Volume: 131.5
Hydrophobic surface: 152.948	Hydrophilic surface: 168.165

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03034510
PUBCHEM-ZINC03652509