PUBCHEM-ZINC02508350

MMsINC code: MMs02890751

• Type: Neutral
• Formula: C₉H₁₆O₃
• SMILES: OC(=O)CCC(=O)CCCCC
• InChI: InChI=1/C9H16O3/c1-2-3-4-5-8(10)6-7-9(11)12/h2-7H2,1H3,(H,11,12)

Potential Energy
Epot(MMFF94)=-3.90723 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.224 g/mol
• logS: -1.43636
• SlogP: 2.0006
• Reactive groups: 1

Topological Properties

• Globularity: 0.0293587
• Sterimol/B1: 2.37518
• Sterimol/B2: 2.37605
• Sterimol/B3: 2.91803
• Sterimol/B4: 3.40611
• Sterimol/L: 15.6632

Surface and Volume Properties

• Accessible surface: 413.302
• Positive charged surface: 297.156
• Negative charged surface: 116.146
• Volume: 181.75
• Hydrophobic surface: 262.345
• Hydrophilic surface: 150.957

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