IFLAB-ZINC00151253

MMsINC code: MMs01976345

• Type: Neutral
• Formula: C₆H₅NO₃
• SMILES: O=C1C=C(NC=C1)C(O)=O
• InChI: InChI=1/C6H5NO3/c8-4-1-2-7-5(3-4)6(9)10/h1-3H,(H,7,8)(H,9,10)

Potential Energy
Epot(MMFF94)=21.4824 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 139.11 g/mol
• logS: -0.67745
• SlogP: -0.3591
• Reactive groups: 1

Topological Properties

• Globularity: 2.04313e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09872
• Sterimol/B3: 3.59161
• Sterimol/B4: 4.01233
• Sterimol/L: 9.85143

Surface and Volume Properties

• Accessible surface: 287.927
• Positive charged surface: 145.839
• Negative charged surface: 142.087
• Volume: 119.25
• Hydrophobic surface: 125.319
• Hydrophilic surface: 162.608

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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