NCID-ZINC00332065

MMsINC code: MMs02214093

• Type: Ionized
• Formula: C₆H₆NO₂-
• SMILES: O=C([O-])Cn1cccc1
• InChI: InChI=1/C6H7NO2/c8-6(9)5-7-3-1-2-4-7/h1-4H,5H2,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=12.0049 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 124.119 g/mol
• logS: 0.0216
• SlogP: -0.4956
• Reactive groups: 0

Topological Properties

• Globularity: 0.128134
• Sterimol/B1: 2.76026
• Sterimol/B2: 2.86013
• Sterimol/B3: 2.8862
• Sterimol/B4: 4.30203
• Sterimol/L: 8.75651

Surface and Volume Properties

• Accessible surface: 293.626
• Positive charged surface: 132.32
• Negative charged surface: 161.306
• Volume: 117.75
• Hydrophobic surface: 168.077
• Hydrophilic surface: 125.549

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