ACROSORGANICS-ZINC00152993

MMsINC code: MMs00004692

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

Potential Energy
Epot(MMFF94)=-3.11268 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.115 g/mol
• logS: 0.24161
• SlogP: 0.0242
• Reactive groups: 1

Topological Properties

• Globularity: 0.0396665
• Sterimol/B1: 2.37543
• Sterimol/B2: 2.37559
• Sterimol/B3: 3.01987
• Sterimol/B4: 3.0922
• Sterimol/L: 11.741

Surface and Volume Properties

• Accessible surface: 313.811
• Positive charged surface: 221.168
• Negative charged surface: 92.6428
• Volume: 119.5
• Hydrophobic surface: 169.544
• Hydrophilic surface: 144.267

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