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PUBCHEM-ZINC02020208

MMsINC code: MMs02855657

Type: Ionized
Formula: C₅H₁₀NO₃-

SMILES:

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

InChI:

InChI=1/C5H11NO3/c1-2-3(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)=25.7738 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 132.139 g/mol	logS: 0.13537	SlogP: -2.1655	Reactive groups: 0

Topological Properties
Globularity: 0.123315	Sterimol/B1: 2.57932	Sterimol/B2: 3.18911	Sterimol/B3: 3.59864
Sterimol/B4: 3.77569	Sterimol/L: 10.2406

Surface and Volume Properties
Accessible surface: 302.329	Positive charged surface: 186.081	Negative charged surface: 116.248	Volume: 122.875
Hydrophobic surface: 123.372	Hydrophilic surface: 178.957

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs02855656
PUBCHEM-ZINC02020208