PUBCHEM-ZINC05113127

MMsINC code: MMs03201482

• Type: Ionized
• Formula: C₇H₁₂IO₂-
• SMILES: ICCCCCCC(=O)[O-]
• InChI: InChI=1/C7H13IO2/c8-6-4-2-1-3-5-7(9)10/h1-6H2,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=3.72494 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 255.075 g/mol
• logS: -2.65755
• SlogP: 1.1218
• Reactive groups: 1

Topological Properties

• Globularity: 0.0539875
• Sterimol/B1: 2.36772
• Sterimol/B2: 2.37157
• Sterimol/B3: 2.70112
• Sterimol/B4: 3.84631
• Sterimol/L: 14.5766

Surface and Volume Properties

• Accessible surface: 393.498
• Positive charged surface: 203.813
• Negative charged surface: 189.686
• Volume: 172
• Hydrophobic surface: 296.589
• Hydrophilic surface: 96.909

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