NCID-ZINC01591809

MMsINC code: MMs02246368

• Type: Ionized
• Formula: C₇H₁₃O₂-
• SMILES: O=C([O-])CC(CCC)C
• InChI: InChI=1/C7H14O2/c1-3-4-6(2)5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)/p-1/t6-/m1/s1

Potential Energy
Epot(MMFF94)=7.14473 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.179 g/mol
• logS: -2.11684
• SlogP: 0.5626
• Reactive groups: 0

Topological Properties

• Globularity: 0.120008
• Sterimol/B1: 2.88917
• Sterimol/B2: 2.94884
• Sterimol/B3: 3.31375
• Sterimol/B4: 4.10072
• Sterimol/L: 11.4964

Surface and Volume Properties

• Accessible surface: 332
• Positive charged surface: 213.56
• Negative charged surface: 118.44
• Volume: 142.25
• Hydrophobic surface: 202.1
• Hydrophilic surface: 129.9

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1