PUBCHEM-ZINC01532577

MMsINC code: MMs02813654

• Type: Ionized
• Formula: C₄H₅O₃-
• SMILES: O=C([O-])CCC=O
• InChI: InChI=1/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)/p-1

Potential Energy
Epot(MMFF94)=1.22914 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 101.081 g/mol
• logS: 0.35678
• SlogP: -1.2846
• Reactive groups: 1

Topological Properties

• Globularity: 0.127777
• Sterimol/B1: 2.44821
• Sterimol/B2: 2.59914
• Sterimol/B3: 2.64404
• Sterimol/B4: 3.25998
• Sterimol/L: 9.2779

Surface and Volume Properties

• Accessible surface: 255.54
• Positive charged surface: 137.646
• Negative charged surface: 117.893
• Volume: 90.75
• Hydrophobic surface: 94.461
• Hydrophilic surface: 161.079

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