PUBCHEM-ZINC02584579

MMsINC code: MMs02904631

• Type: Ionized
• Formula: C₈H₁₅O₂-
• SMILES: O=C([O-])CCCCC(C)C
• InChI: InChI=1/C8H16O2/c1-7(2)5-3-4-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=6.63661 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.206 g/mol
• logS: -2.63206
• SlogP: 0.9527
• Reactive groups: 0

Topological Properties

• Globularity: 0.0707318
• Sterimol/B1: 2.43063
• Sterimol/B2: 2.81774
• Sterimol/B3: 3.01122
• Sterimol/B4: 4.56733
• Sterimol/L: 12.8163

Surface and Volume Properties

• Accessible surface: 370.822
• Positive charged surface: 250.326
• Negative charged surface: 120.496
• Volume: 159.75
• Hydrophobic surface: 234.683
• Hydrophilic surface: 136.139

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