PUBCHEM-ZINC01532613

MMsINC code: MMs02813670

• Type: Neutral
• Formula: C₆H₈O₅
• SMILES: OC(=O)C(=O)CCCC(O)=O
• InChI: InChI=1/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)

Potential Energy
Epot(MMFF94)=15.1925 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.125 g/mol
• logS: 0.12082
• SlogP: -0.105
• Reactive groups: 0

Topological Properties

• Globularity: 0.0318829
• Sterimol/B1: 2.37489
• Sterimol/B2: 2.37576
• Sterimol/B3: 3.01885
• Sterimol/B4: 3.44875
• Sterimol/L: 12.8663

Surface and Volume Properties

• Accessible surface: 334.609
• Positive charged surface: 197.932
• Negative charged surface: 136.676
• Volume: 134.5
• Hydrophobic surface: 98.8969
• Hydrophilic surface: 235.7121

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