PUBCHEM-ZINC06292506

MMsINC code: MMs03659944

• Type: Neutral
• Formula: C₄H₆O₅
• SMILES: OC(C=C(O)O)C(O)=O
• InChI: InChI=1/C4H6O5/c5-2(4(8)9)1-3(6)7/h1-2,5-7H,(H,8,9)/t2-/m1/s1

Potential Energy
Epot(MMFF94)=13.0429 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.087 g/mol
• logS: 0.77177
• SlogP: -0.6107
• Reactive groups: 0

Topological Properties

• Globularity: 0.100089
• Sterimol/B1: 2.52504
• Sterimol/B2: 2.86364
• Sterimol/B3: 3.09819
• Sterimol/B4: 4.13532
• Sterimol/L: 9.39071

Surface and Volume Properties

• Accessible surface: 280.997
• Positive charged surface: 173.194
• Negative charged surface: 107.803
• Volume: 104.875
• Hydrophobic surface: 54.5642
• Hydrophilic surface: 226.4328

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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