PUBCHEM-ZINC02046371

MMsINC code: MMs02864969

• Type: Ionized
• Formula: C₆H₅O₂-
• SMILES: O=C([O-])C=1CC=CC=1
• InChI: InChI=1/C6H6O2/c7-6(8)5-3-1-2-4-5/h1-3H,4H2,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=9.62358 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 109.104 g/mol
• logS: -0.89882
• SlogP: -0.3774
• Reactive groups: 0

Topological Properties

• Globularity: 0.0440408
• Sterimol/B1: 2.09216
• Sterimol/B2: 2.38103
• Sterimol/B3: 2.3812
• Sterimol/B4: 4.8319
• Sterimol/L: 8.56531

Surface and Volume Properties

• Accessible surface: 267.691
• Positive charged surface: 132.882
• Negative charged surface: 134.808
• Volume: 105.625
• Hydrophobic surface: 148.559
• Hydrophilic surface: 119.132

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