APOLLO-ZINC02140840

MMsINC code: MMs00050196

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

Potential Energy
Epot(MMFF94)=12.9439 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 100.117 g/mol
• logS: -0.09701
• SlogP: 0.8711
• Reactive groups: 0

Topological Properties

• Globularity: 0.301404
• Sterimol/B1: 1.969
• Sterimol/B2: 2.5303
• Sterimol/B3: 3.04608
• Sterimol/B4: 4.92896
• Sterimol/L: 8.0805

Surface and Volume Properties

• Accessible surface: 268.406
• Positive charged surface: 164.456
• Negative charged surface: 103.95
• Volume: 103.125
• Hydrophobic surface: 139.869
• Hydrophilic surface: 128.537

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• 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