CHEMBLOCK-ZINC01432274

MMsINC code: MMs00524354

• Type: Neutral
• Formula: C₇H₇NO₃
• SMILES: OC(=O)c1[n+]([O-])c(ccc1)C
• InChI: InChI=1/C7H7NO3/c1-5-3-2-4-6(7(9)10)8(5)11/h2-4H,1H3,(H,9,10)

Potential Energy
Epot(MMFF94)=39.5846 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 153.137 g/mol
• logS: -0.89574
• SlogP: 0.32662
• Reactive groups: 0

Topological Properties

• Globularity: 0.0199614
• Sterimol/B1: 2.09949
• Sterimol/B2: 2.51212
• Sterimol/B3: 2.58445
• Sterimol/B4: 5.84573
• Sterimol/L: 9.79311

Surface and Volume Properties

• Accessible surface: 318.161
• Positive charged surface: 168.201
• Negative charged surface: 149.961
• Volume: 136.875
• Hydrophobic surface: 200.051
• Hydrophilic surface: 118.11

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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