PUBCHEM-ZINC06360410

MMsINC code: MMs03686121

• Type: Neutral
• Formula: C₄H₆O₅
• SMILES: OC(C(=O)CO)C(O)=O
• InChI: InChI=1/C4H6O5/c5-1-2(6)3(7)4(8)9/h3,5,7H,1H2,(H,8,9)/t3-/m0/s1

Potential Energy
Epot(MMFF94)=23.9288 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.087 g/mol
• logS: 0.48735
• SlogP: -2.0067
• Reactive groups: 1

Topological Properties

• Globularity: 0.142328
• Sterimol/B1: 2.88803
• Sterimol/B2: 2.948
• Sterimol/B3: 3.65443
• Sterimol/B4: 3.7366
• Sterimol/L: 9.24398

Surface and Volume Properties

• Accessible surface: 282.289
• Positive charged surface: 170.464
• Negative charged surface: 111.826
• Volume: 105.625
• Hydrophobic surface: 57.6127
• Hydrophilic surface: 224.6763

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• 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