ACROSORGANICS-ZINC02504410

MMsINC code: MMs00013658

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

Potential Energy
Epot(MMFF94)=-2.93054 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 223.11 g/mol
• logS: -2.19758
• SlogP: 2.8065
• Reactive groups: 1

Topological Properties

• Globularity: 0.0391454
• Sterimol/B1: 2.375
• Sterimol/B2: 2.37608
• Sterimol/B3: 2.77868
• Sterimol/B4: 3.11805
• Sterimol/L: 15.7695

Surface and Volume Properties

• Accessible surface: 421.665
• Positive charged surface: 254.679
• Negative charged surface: 166.986
• Volume: 189.875
• Hydrophobic surface: 228.467
• Hydrophilic surface: 193.198

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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