PUBCHEM-ZINC06292506

MMsINC code: MMs03659945

• Type: Ionized
• Formula: C₄H₅O₅-
• 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)/p-1/t2-/m1/s1

Potential Energy
Epot(MMFF94)=-6.85172 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.079 g/mol
• logS: 0.51132
• SlogP: -1.9454
• Reactive groups: 0

Topological Properties

• Globularity: 0.103859
• Sterimol/B1: 2.7868
• Sterimol/B2: 2.8331
• Sterimol/B3: 3.03654
• Sterimol/B4: 3.90987
• Sterimol/L: 9.02138

Surface and Volume Properties

• Accessible surface: 271.803
• Positive charged surface: 133.259
• Negative charged surface: 138.544
• Volume: 101.25
• Hydrophobic surface: 55.2401
• Hydrophilic surface: 216.5629

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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