ACROSORGANICS-ZINC01532519

MMsINC code: MMs00009017

• Type: Neutral
• Formula: C₅H₆O₅
• SMILES: OC(=O)C(=O)CCC(O)=O
• InChI: InChI=1/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)

Potential Energy
Epot(MMFF94)=8.98744 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.098 g/mol
• logS: 0.32259
• SlogP: -0.4951
• Reactive groups: 0

Topological Properties

• Globularity: 0.0313702
• Sterimol/B1: 2.37495
• Sterimol/B2: 2.37527
• Sterimol/B3: 2.82938
• Sterimol/B4: 3.76613
• Sterimol/L: 11.6288

Surface and Volume Properties

• Accessible surface: 304.695
• Positive charged surface: 171.926
• Negative charged surface: 132.769
• Volume: 117.75
• Hydrophobic surface: 69.5061
• Hydrophilic surface: 235.1889

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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