PUBCHEM-ZINC02508023

MMsINC code: MMs02890685

• Type: Neutral
• Formula: C₇H₁₀O₅
• SMILES: OC(=O)C(=O)CCCCC(O)=O
• InChI: InChI=1/C7H10O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-4H2,(H,9,10)(H,11,12)

Potential Energy
Epot(MMFF94)=13.1924 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 174.152 g/mol
• logS: -0.08095
• SlogP: 0.2851
• Reactive groups: 0

Topological Properties

• Globularity: 0.0299058
• Sterimol/B1: 2.37497
• Sterimol/B2: 2.37594
• Sterimol/B3: 2.87136
• Sterimol/B4: 3.722
• Sterimol/L: 14.1207

Surface and Volume Properties

• Accessible surface: 365.923
• Positive charged surface: 224.828
• Negative charged surface: 141.095
• Volume: 152.75
• Hydrophobic surface: 128.417
• Hydrophilic surface: 237.506

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