ASINEX-ZINC00259238

MMsINC code: MMs00101455

• Type: Ionized
• Formula: C₇H₆NO₂-
• SMILES: O=C([O-])c1n(ccc1)C=C
• InChI: InChI=1/C7H7NO2/c1-2-8-5-3-4-6(8)7(9)10/h2-5H,1H2,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=10.6527 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 136.13 g/mol
• logS: -0.36786
• SlogP: -0.0479
• Reactive groups: 0

Topological Properties

• Globularity: 0.00553893
• Sterimol/B1: 2.12099
• Sterimol/B2: 2.28988
• Sterimol/B3: 4.3071
• Sterimol/B4: 4.46559
• Sterimol/L: 9.58856

Surface and Volume Properties

• Accessible surface: 307.143
• Positive charged surface: 122.08
• Negative charged surface: 185.063
• Volume: 130.375
• Hydrophobic surface: 157.798
• Hydrophilic surface: 149.345

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