PUBCHEM-ZINC01841160

MMsINC code: MMs02821631

• Type: Neutral
• Formula: C₉H₁₆O₃
• SMILES: OC(=O)CCCCCCCC=O
• InChI: InChI=1/C9H16O3/c10-8-6-4-2-1-3-5-7-9(11)12/h8H,1-7H2,(H,11,12)

Potential Energy
Epot(MMFF94)=-1.1237 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.224 g/mol
• logS: -1.33197
• SlogP: 2.0006
• Reactive groups: 1

Topological Properties

• Globularity: 0.0353949
• Sterimol/B1: 2.48677
• Sterimol/B2: 2.5735
• Sterimol/B3: 2.89858
• Sterimol/B4: 3.0818
• Sterimol/L: 15.8297

Surface and Volume Properties

• Accessible surface: 413.148
• Positive charged surface: 295.015
• Negative charged surface: 118.133
• Volume: 178.875
• Hydrophobic surface: 250.219
• Hydrophilic surface: 162.929

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