PUBCHEM-ZINC05358308

MMsINC code: MMs03247740

• Type: Ionized
• Formula: C₈H₁₃O₂-
• SMILES: O=C([O-])CC\C=C\C(C)C
• InChI: InChI=1/C8H14O2/c1-7(2)5-3-4-6-8(9)10/h3,5,7H,4,6H2,1-2H3,(H,9,10)/p-1/b5-3+

Potential Energy
Epot(MMFF94)=4.84135 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.19 g/mol
• logS: -2.09464
• SlogP: 0.7287
• Reactive groups: 0

Topological Properties

• Globularity: 0.0811313
• Sterimol/B1: 2.30302
• Sterimol/B2: 2.57508
• Sterimol/B3: 3.32973
• Sterimol/B4: 4.88949
• Sterimol/L: 12.3111

Surface and Volume Properties

• Accessible surface: 370.319
• Positive charged surface: 237.877
• Negative charged surface: 132.442
• Volume: 155.5
• Hydrophobic surface: 220.504
• Hydrophilic surface: 149.815

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