PUBCHEM-ZINC05566517

MMsINC code: MMs03308694

• Type: Ionized
• Formula: C₉H₉O₂-
• SMILES: O=C([O-])CC1C=CC=CC=C1
• InChI: InChI=1/C9H10O2/c10-9(11)7-8-5-3-1-2-4-6-8/h1-6,8H,7H2,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=19.5891 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 149.169 g/mol
• logS: -1.15153
• SlogP: 0.4248
• Reactive groups: 0

Topological Properties

• Globularity: 0.212101
• Sterimol/B1: 3.08533
• Sterimol/B2: 3.13937
• Sterimol/B3: 3.39781
• Sterimol/B4: 4.90058
• Sterimol/L: 9.90289

Surface and Volume Properties

• Accessible surface: 334.853
• Positive charged surface: 180.909
• Negative charged surface: 153.944
• Volume: 149.875
• Hydrophobic surface: 226.347
• Hydrophilic surface: 108.506

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