PUBCHEM-ZINC05113127

MMsINC code: MMs03201481

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

Potential Energy
Epot(MMFF94)=-3.35111 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 256.083 g/mol
• logS: -2.3971
• SlogP: 2.4565
• Reactive groups: 1

Topological Properties

• Globularity: 0.046728
• Sterimol/B1: 2.37495
• Sterimol/B2: 2.37589
• Sterimol/B3: 2.59785
• Sterimol/B4: 3.73776
• Sterimol/L: 14.9113

Surface and Volume Properties

• Accessible surface: 397.679
• Positive charged surface: 226.373
• Negative charged surface: 171.307
• Volume: 176.125
• Hydrophobic surface: 299.499
• Hydrophilic surface: 98.18

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