PUBCHEM-ZINC02510346

MMsINC code: MMs02890953

• Type: Ionized
• Formula: C₄H₄O₅-2
• SMILES: OC(C(=O)[O-])(C(=O)[O-])C
• InChI: InChI=1/C4H6O5/c1-4(9,2(5)6)3(7)8/h9H,1H3,(H,5,6)(H,7,8)/p-2

Potential Energy
Epot(MMFF94)=49.3829 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.071 g/mol
• logS: -0.22779
• SlogP: -3.7628
• Reactive groups: 0

Topological Properties

• Globularity: 0.497749
• Sterimol/B1: 2.67002
• Sterimol/B2: 3.21675
• Sterimol/B3: 3.92946
• Sterimol/B4: 4.46884
• Sterimol/L: 7.21683

Surface and Volume Properties

• Accessible surface: 262.346
• Positive charged surface: 97.8912
• Negative charged surface: 164.455
• Volume: 99.375
• Hydrophobic surface: 53.7296
• Hydrophilic surface: 208.6164

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 4
• 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