ACROSORGANICS-ZINC02569273

MMsINC code: MMs00014576

• Type: Ionized
• Formula: C₉H₁₇O₃-
• SMILES: OCCCCCCCCC(=O)[O-]
• InChI: InChI=1/C9H18O3/c10-8-6-4-2-1-3-5-7-9(11)12/h10H,1-8H2,(H,11,12)/p-1

Potential Energy
Epot(MMFF94)=3.94019 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 173.232 g/mol
• logS: -1.67718
• SlogP: 0.4593
• Reactive groups: 0

Topological Properties

• Globularity: 0.0347322
• Sterimol/B1: 2.43435
• Sterimol/B2: 2.5016
• Sterimol/B3: 2.9346
• Sterimol/B4: 3.0848
• Sterimol/L: 15.923

Surface and Volume Properties

• Accessible surface: 419.477
• Positive charged surface: 299.505
• Negative charged surface: 119.972
• Volume: 182.375
• Hydrophobic surface: 271.887
• Hydrophilic surface: 147.59

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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