ACROSORGANICS-ZINC00389716

MMsINC code: MMs00007202

• Type: Neutral
• Formula: C₅H₈O₄
• SMILES: O(C(=O)CC(O)=O)CC
• InChI: InChI=1/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)

Potential Energy
Epot(MMFF94)=2.52101 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.115 g/mol
• logS: -0.20368
• SlogP: 0.0242
• Reactive groups: 1

Topological Properties

• Globularity: 0.0379546
• Sterimol/B1: 2.37481
• Sterimol/B2: 2.37568
• Sterimol/B3: 2.48671
• Sterimol/B4: 3.45137
• Sterimol/L: 11.74

Surface and Volume Properties

• Accessible surface: 312.812
• Positive charged surface: 209.092
• Negative charged surface: 103.72
• Volume: 120.375
• Hydrophobic surface: 154.332
• Hydrophilic surface: 158.48

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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