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PUBCHEM-ZINC06020021

MMsINC code: MMs03495162

Type: Ionized
Formula: C₄H₅O₄-

SMILES:

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

InChI:

InChI=1/C4H6O4/c1-2(5)3(6)4(7)8/h2,5H,1H3,(H,7,8)/p-1/t2-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3734 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 117.08 g/mol	logS: -0.30285	SlogP: -2.3138	Reactive groups: 0

Topological Properties
Globularity: 0.214951	Sterimol/B1: 2.4332	Sterimol/B2: 2.52174	Sterimol/B3: 3.3758
Sterimol/B4: 4.24409	Sterimol/L: 8.57227

Surface and Volume Properties
Accessible surface: 263.005	Positive charged surface: 124.499	Negative charged surface: 138.505	Volume: 95.625
Hydrophobic surface: 72.4685	Hydrophilic surface: 190.5365

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03495161
PUBCHEM-ZINC06020021