IFLAB-ZINC04228181

MMsINC code: MMs02028272

• Type: Ionized
• Formula: C₅H₅O₃-
• SMILES: O=C1CC(C1)C(=O)[O-]
• InChI: InChI=1/C5H6O3/c6-4-1-3(2-4)5(7)8/h3H,1-2H2,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=2.81251 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 113.092 g/mol
• logS: 0.15266
• SlogP: -1.2846
• Reactive groups: 0

Topological Properties

• Globularity: 0.222492
• Sterimol/B1: 2.28144
• Sterimol/B2: 2.4604
• Sterimol/B3: 3.12898
• Sterimol/B4: 4.48933
• Sterimol/L: 8.7183

Surface and Volume Properties

• Accessible surface: 263.676
• Positive charged surface: 56.8872
• Negative charged surface: 109.768
• Volume: 97.625
• Hydrophobic surface: 120.895
• Hydrophilic surface: 142.781

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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