PUBCHEM-ZINC01529524

MMsINC code: MMs02812911

• Type: Ionized
• Formula: C₅H₅O₄-
• SMILES: O=C(CCC(=O)[O-])C=O
• InChI: InChI=1/C5H6O4/c6-3-4(7)1-2-5(8)9/h3H,1-2H2,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=11.2956 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.091 g/mol
• logS: 0.02543
• SlogP: -1.7155
• Reactive groups: 1

Topological Properties

• Globularity: 0.0662378
• Sterimol/B1: 2.4119
• Sterimol/B2: 2.42117
• Sterimol/B3: 3.09334
• Sterimol/B4: 3.80756
• Sterimol/L: 10.6694

Surface and Volume Properties

• Accessible surface: 290.352
• Positive charged surface: 145.918
• Negative charged surface: 144.433
• Volume: 108.25
• Hydrophobic surface: 84.4309
• Hydrophilic surface: 205.9211

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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