PUBCHEM-ZINC01530346

MMsINC code: MMs02813301

• Type: Neutral
• Formula: C₆H₁₀O₃
• SMILES: OC(=O)CCCCC=O
• InChI: InChI=1/C6H10O3/c7-5-3-1-2-4-6(8)9/h5H,1-4H2,(H,8,9)

Potential Energy
Epot(MMFF94)=-0.563939 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.143 g/mol
• logS: 0.21369
• SlogP: 0.8303
• Reactive groups: 1

Topological Properties

• Globularity: 0.062418
• Sterimol/B1: 2.38126
• Sterimol/B2: 2.52979
• Sterimol/B3: 2.55191
• Sterimol/B4: 3.54683
• Sterimol/L: 12.1165

Surface and Volume Properties

• Accessible surface: 320.336
• Positive charged surface: 214.058
• Negative charged surface: 106.278
• Volume: 128.5
• Hydrophobic surface: 158.55
• Hydrophilic surface: 161.786

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