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PUBCHEM-ZINC06184884

MMsINC code: MMs03585874

Type: Ionized
Formula: C₄H₄O₅-2

SMILES:

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

InChI:

InChI=1/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.09 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 132.071 g/mol	logS: 0.2175	SlogP: -3.7628	Reactive groups: 0

Topological Properties
Globularity: 0.207868	Sterimol/B1: 2.48434	Sterimol/B2: 3.37705	Sterimol/B3: 3.63075
Sterimol/B4: 3.67357	Sterimol/L: 9.27095

Surface and Volume Properties
Accessible surface: 269.462	Positive charged surface: 106.163	Negative charged surface: 163.3	Volume: 99.5
Hydrophobic surface: 48.9139	Hydrophilic surface: 220.5481

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs03585873
PUBCHEM-ZINC06184884