APOLLO-ZINC04102331

MMsINC code: MMs00056788

• Type: Ionized
• Formula: C₈H₁₃O₂-
• SMILES: O=C([O-])C1CCCCCC1
• InChI: InChI=1/C8H14O2/c9-8(10)7-5-3-1-2-4-6-7/h7H,1-6H2,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=18.5077 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.19 g/mol
• logS: -2.21657
• SlogP: 0.7067
• Reactive groups: 0

Topological Properties

• Globularity: 0.238839
• Sterimol/B1: 2.55043
• Sterimol/B2: 3.25876
• Sterimol/B3: 3.41724
• Sterimol/B4: 4.88273
• Sterimol/L: 9.58437

Surface and Volume Properties

• Accessible surface: 323.989
• Positive charged surface: 222.031
• Negative charged surface: 101.958
• Volume: 146.875
• Hydrophobic surface: 239.762
• Hydrophilic surface: 84.227

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