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NCID-ZINC01731112

MMsINC code: MMs02353966

Type: Ionized
Formula: C₅H₉O₄-

SMILES:

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

InChI:

InChI=1/C5H10O4/c1-3(6)5(2,9)4(7)8/h3,6,9H,1-2H3,(H,7,8)/p-1/t3-,5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7626 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 133.123 g/mol	logS: -0.09617	SlogP: -2.1319	Reactive groups: 0

Topological Properties
Globularity: 0.369494	Sterimol/B1: 3.24023	Sterimol/B2: 3.4839	Sterimol/B3: 3.82093
Sterimol/B4: 3.98133	Sterimol/L: 8.54708

Surface and Volume Properties
Accessible surface: 287.424	Positive charged surface: 157.692	Negative charged surface: 129.733	Volume: 117
Hydrophobic surface: 115.39	Hydrophilic surface: 172.034

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:

MMs02353965
NCID-ZINC01731112