NCID-ZINC01555539

MMsINC code: MMs02219223

• Type: Ionized
• Formula: C₈H₁₅O₂-
• SMILES: O=C([O-])C(CCC)(CC)C
• InChI: InChI=1/C8H16O2/c1-4-6-8(3,5-2)7(9)10/h4-6H2,1-3H3,(H,9,10)/p-1/t8-/m0/s1

Potential Energy
Epot(MMFF94)=20.47 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.206 g/mol
• logS: -2.00516
• SlogP: 0.9527
• Reactive groups: 0

Topological Properties

• Globularity: 0.291472
• Sterimol/B1: 3.32167
• Sterimol/B2: 4.02084
• Sterimol/B3: 4.08752
• Sterimol/B4: 4.33961
• Sterimol/L: 10.1059

Surface and Volume Properties

• Accessible surface: 344.714
• Positive charged surface: 220.577
• Negative charged surface: 124.136
• Volume: 159.75
• Hydrophobic surface: 219.523
• Hydrophilic surface: 125.191

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