ACROSORGANICS-ZINC00158566

MMsINC code: MMs00005822

• Type: Ionized
• Formula: C₆H₆NO₂-
• SMILES: O=C([O-])c1n(ccc1)C
• InChI: InChI=1/C6H7NO2/c1-7-4-2-3-5(7)6(8)9/h2-4H,1H3,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=7.88811 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 124.119 g/mol
• logS: -0.10488
• SlogP: -0.2522
• Reactive groups: 0

Topological Properties

• Globularity: 0.0408726
• Sterimol/B1: 2.38881
• Sterimol/B2: 2.3898
• Sterimol/B3: 3.46047
• Sterimol/B4: 5.38514
• Sterimol/L: 7.94477

Surface and Volume Properties

• Accessible surface: 287.195
• Positive charged surface: 154.146
• Negative charged surface: 133.049
• Volume: 115.875
• Hydrophobic surface: 177.068
• Hydrophilic surface: 110.127

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