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PUBCHEM-ZINC01529583

MMsINC code: MMs02812938

Type: Ionized
Formula: C₄H₈NO₄-

SMILES:

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

InChI:

InChI=1/C4H9NO4/c5-4(1-6,2-7)3(8)9/h6-7H,1-2,5H2,(H,8,9)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8523 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 134.111 g/mol	logS: 0.86689	SlogP: -3.5816	Reactive groups: 0

Topological Properties
Globularity: 0.594604	Sterimol/B1: 2.2753	Sterimol/B2: 3.11228	Sterimol/B3: 4.21405
Sterimol/B4: 4.79555	Sterimol/L: 7.08734

Surface and Volume Properties
Accessible surface: 272.81	Positive charged surface: 161.278	Negative charged surface: 111.531	Volume: 112.375
Hydrophobic surface: 83.6651	Hydrophilic surface: 189.1449

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs02812937
PUBCHEM-ZINC01529583