ACROSORGANICS-ZINC02504410

MMsINC code: MMs00013659

• Type: Ionized
• Formula: C₈H₁₄BrO₂-
• SMILES: BrCCCCCCCC(=O)[O-]
• InChI: InChI=1/C8H15BrO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7H2,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=3.67621 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 222.102 g/mol
• logS: -2.45803
• SlogP: 1.4718
• Reactive groups: 1

Topological Properties

• Globularity: 0.0441333
• Sterimol/B1: 2.37713
• Sterimol/B2: 2.37916
• Sterimol/B3: 2.92083
• Sterimol/B4: 3.0511
• Sterimol/L: 15.457

Surface and Volume Properties

• Accessible surface: 416.36
• Positive charged surface: 232.794
• Negative charged surface: 183.566
• Volume: 185.375
• Hydrophobic surface: 226.168
• Hydrophilic surface: 190.192

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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