NCID-ZINC01692089

MMsINC code: MMs02323892

• Type: Neutral
• Formula: C₆H₁₀O₃
• SMILES: OC1(CCCC1)C(O)=O
• InChI: InChI=1/C6H10O3/c7-5(8)6(9)3-1-2-4-6/h9H,1-4H2,(H,7,8)

Potential Energy
Epot(MMFF94)=24.5538 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.143 g/mol
• logS: -0.33976
• SlogP: 0.3761
• Reactive groups: 0

Topological Properties

• Globularity: 0.255081
• Sterimol/B1: 2.66242
• Sterimol/B2: 2.93807
• Sterimol/B3: 3.59402
• Sterimol/B4: 4.28955
• Sterimol/L: 9.09352

Surface and Volume Properties

• Accessible surface: 297.941
• Positive charged surface: 201.278
• Negative charged surface: 96.6634
• Volume: 123.75
• Hydrophobic surface: 174.556
• Hydrophilic surface: 123.385

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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