APOLLO-ZINC02525592

MMsINC code: MMs00052687

• Type: Ionized
• Formula: C₇H₉O₂-
• SMILES: O=C([O-])C1CC12CCC2
• InChI: InChI=1/C7H10O2/c8-6(9)5-4-7(5)2-1-3-7/h5H,1-4H2,(H,8,9)/p-1/t5-/m1/s1

Potential Energy
Epot(MMFF94)=24.4248 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 125.147 g/mol
• logS: -1.59931
• SlogP: -0.0735
• Reactive groups: 0

Topological Properties

• Globularity: 0.33122
• Sterimol/B1: 2.91585
• Sterimol/B2: 3.16235
• Sterimol/B3: 3.55283
• Sterimol/B4: 4.43619
• Sterimol/L: 9.30171

Surface and Volume Properties

• Accessible surface: 295.782
• Positive charged surface: 88.4347
• Negative charged surface: 86.6346
• Volume: 124.125
• Hydrophobic surface: 193.88
• Hydrophilic surface: 101.902

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