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PUBCHEM-ZINC05502281

MMsINC code: MMs03289395

Type: Ionized
Formula: C₄H₈NO₄-

SMILES:

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

InChI:

InChI=1/C4H9NO4/c5-3(4(8)9)2(7)1-6/h2-3,6-7H,1,5H2,(H,8,9)/p-1/t2-,3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4267 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 134.111 g/mol	logS: 0.86689	SlogP: -3.5832	Reactive groups: 0

Topological Properties
Globularity: 0.143083	Sterimol/B1: 2.81226	Sterimol/B2: 2.81973	Sterimol/B3: 2.98094
Sterimol/B4: 4.6	Sterimol/L: 9.54148

Surface and Volume Properties
Accessible surface: 280.609	Positive charged surface: 167.453	Negative charged surface: 113.156	Volume: 112
Hydrophobic surface: 80.7085	Hydrophilic surface: 199.9005

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Parent related molecule:

MMs03289394
PUBCHEM-ZINC05502281