PUBCHEM-ZINC06292505

MMsINC code: MMs03659943

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=-13.5748 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: 0.0760854
• Sterimol/B1: 2.53642
• Sterimol/B2: 2.56344
• Sterimol/B3: 2.84477
• Sterimol/B4: 4.56531
• Sterimol/L: 8.99513

Surface and Volume Properties

• Accessible surface: 265.546
• Positive charged surface: 130.137
• Negative charged surface: 135.408
• Volume: 100.75
• Hydrophobic surface: 56.7003
• Hydrophilic surface: 208.8457

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