NCID-ZINC01684545

MMsINC code: MMs02317942

• Type: Tautomer
• Formula: C₉H₁₈BrN
• SMILES: BrC(CNCCCCCC)=C
• InChI: InChI=1/C9H18BrN/c1-3-4-5-6-7-11-8-9(2)10/h11H,2-8H2,1H3

Potential Energy
Epot(MMFF94)=4.21843 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 220.154 g/mol
• logS: -3.08743
• SlogP: 3.1738
• Reactive groups: 0

Topological Properties

• Globularity: 0.0463534
• Sterimol/B1: 2.64618
• Sterimol/B2: 3.23114
• Sterimol/B3: 3.42592
• Sterimol/B4: 3.84643
• Sterimol/L: 15.4585

Surface and Volume Properties

• Accessible surface: 448.827
• Positive charged surface: 281.197
• Negative charged surface: 167.63
• Volume: 206
• Hydrophobic surface: 372.665
• Hydrophilic surface: 76.162

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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