PUBCHEM-ZINC01845024

MMsINC code: MMs02823525

• Type: Ionized
• Formula: C₈H₁₃O₂-
• SMILES: O=C([O-])C1CC(C1)(CC)C
• InChI: InChI=1/C8H14O2/c1-3-8(2)4-6(5-8)7(9)10/h6H,3-5H2,1-2H3,(H,9,10)/p-1/t6-,8+

Potential Energy
Epot(MMFF94)=17.8251 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.19 g/mol
• logS: -2.21657
• SlogP: 0.5626
• Reactive groups: 0

Topological Properties

• Globularity: 0.260892
• Sterimol/B1: 2.39798
• Sterimol/B2: 3.26
• Sterimol/B3: 3.42397
• Sterimol/B4: 4.68856
• Sterimol/L: 10.2702

Surface and Volume Properties

• Accessible surface: 331.592
• Positive charged surface: 138.659
• Negative charged surface: 112.507
• Volume: 150.375
• Hydrophobic surface: 208.552
• Hydrophilic surface: 123.04

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