PUBCHEM-ZINC05840300

MMsINC code: MMs03410411

• Type: Ionized
• Formula: C₁₁H₁₅BrO₄-2
• SMILES: BrC(CCC1CCCCC1)(C(=O)[O-])C(=O)[O-]
• InChI: InChI=1/C11H17BrO4/c12-11(9(13)14,10(15)16)7-6-8-4-2-1-3-5-8/h8H,1-7H2,(H,13,14)(H,15,16)/p-2

Potential Energy
Epot(MMFF94)=44.3536 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 291.141 g/mol
• logS: -4.71491
• SlogP: 0.4003
• Reactive groups: 0

Topological Properties

• Globularity: 0.108457
• Sterimol/B1: 3.52879
• Sterimol/B2: 3.59997
• Sterimol/B3: 4.03811
• Sterimol/B4: 4.11486
• Sterimol/L: 13.369

Surface and Volume Properties

• Accessible surface: 447.012
• Positive charged surface: 223.935
• Negative charged surface: 223.076
• Volume: 231.625
• Hydrophobic surface: 237.052
• Hydrophilic surface: 209.96

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 4
• 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