ACROSORGANICS-ZINC01532540

MMsINC code: MMs00009031

• Type: Ionized
• Formula: C₄H₅O₃-
• SMILES: O=C(CC)C(=O)[O-]
• InChI: InChI=1/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)/p-1

Potential Energy
Epot(MMFF94)=29.6113 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 101.081 g/mol
• logS: -0.38731
• SlogP: -1.2846
• Reactive groups: 0

Topological Properties

• Globularity: 0.084037
• Sterimol/B1: 2.3735
• Sterimol/B2: 2.37748
• Sterimol/B3: 3.27041
• Sterimol/B4: 3.29451
• Sterimol/L: 8.96064

Surface and Volume Properties

• Accessible surface: 256.422
• Positive charged surface: 131.256
• Negative charged surface: 125.166
• Volume: 89.75
• Hydrophobic surface: 102.306
• Hydrophilic surface: 154.116

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