APOLLO-ZINC02140840

MMsINC code: MMs00050197

• Type: Ionized
• Formula: C₅H₇O₂-
• SMILES: O=C([O-])C1(CC1)C
• InChI: InChI=1/C5H8O2/c1-5(2-3-5)4(6)7/h2-3H2,1H3,(H,6,7)/p-1

Potential Energy
Epot(MMFF94)=18.8893 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 99.109 g/mol
• logS: -0.35746
• SlogP: -0.4636
• Reactive groups: 0

Topological Properties

• Globularity: 0.532559
• Sterimol/B1: 2.57616
• Sterimol/B2: 2.93804
• Sterimol/B3: 2.93845
• Sterimol/B4: 4.56878
• Sterimol/L: 6.74141

Surface and Volume Properties

• Accessible surface: 264.982
• Positive charged surface: 138.171
• Negative charged surface: 126.811
• Volume: 98.125
• Hydrophobic surface: 144.67
• Hydrophilic surface: 120.312

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