PUBCHEM-ZINC05188054

MMsINC code: MMs03221735

• Type: Ionized
• Formula: C₇H₇O₂-
• SMILES: O=C([O-])C1C=CCC=C1
• InChI: InChI=1/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=30.6038 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 123.131 g/mol
• logS: -0.95916
• SlogP: -0.1314
• Reactive groups: 0

Topological Properties

• Globularity: 0.139589
• Sterimol/B1: 3.10047
• Sterimol/B2: 3.10881
• Sterimol/B3: 3.66637
• Sterimol/B4: 3.82127
• Sterimol/L: 9.19564

Surface and Volume Properties

• Accessible surface: 291.778
• Positive charged surface: 168.347
• Negative charged surface: 123.431
• Volume: 121.625
• Hydrophobic surface: 149.65
• Hydrophilic surface: 142.128

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