APOLLO-ZINC02570471

MMsINC code: MMs00054579

• Type: Ionized
• Formula: C₇H₁₃O₂-
• SMILES: O=C([O-])C(C(C)(C)C)C
• InChI: InChI=1/C7H14O2/c1-5(6(8)9)7(2,3)4/h5H,1-4H3,(H,8,9)/p-1/t5-/m1/s1

Potential Energy
Epot(MMFF94)=24.6171 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.179 g/mol
• logS: -1.80339
• SlogP: 0.4185
• Reactive groups: 0

Topological Properties

• Globularity: 0.504602
• Sterimol/B1: 2.762
• Sterimol/B2: 2.99731
• Sterimol/B3: 3.65578
• Sterimol/B4: 5.21755
• Sterimol/L: 8.37494

Surface and Volume Properties

• Accessible surface: 306.586
• Positive charged surface: 188.367
• Negative charged surface: 118.219
• Volume: 142.125
• Hydrophobic surface: 176.475
• Hydrophilic surface: 130.111

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