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NCID-ZINC01563492

MMsINC code: MMs02225259

Type: Ionized
Formula: C₅H₉O₄-

SMILES:

OC(CC(=O)[O-])CCO

InChI:

InChI=1/C5H10O4/c6-2-1-4(7)3-5(8)9/h4,6-7H,1-3H2,(H,8,9)/p-1/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.42532 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 133.123 g/mol	logS: 0.47456	SlogP: -2.1303	Reactive groups: 0

Topological Properties
Globularity: 0.106793	Sterimol/B1: 2.59923	Sterimol/B2: 2.63439	Sterimol/B3: 2.88592
Sterimol/B4: 3.64496	Sterimol/L: 10.7756

Surface and Volume Properties
Accessible surface: 298.752	Positive charged surface: 184.616	Negative charged surface: 114.136	Volume: 118.375
Hydrophobic surface: 129.392	Hydrophilic surface: 169.36

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs02225258
NCID-ZINC01563492