ACROSORGANICS-ZINC00967325

MMsINC code: MMs00008321

• Type: Neutral
• Formula: C₅H₅NO
• SMILES: [O-]c1ccc[nH+]c1
• InChI: InChI=1/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H

Potential Energy
Epot(MMFF94)=15.8865 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 95.101 g/mol
• logS: -0.00085
• SlogP: 0.6445
• Reactive groups: 0

Topological Properties

• Globularity: 9.40746e-07
• Sterimol/B1: 2.14952
• Sterimol/B2: 2.15448
• Sterimol/B3: 2.51696
• Sterimol/B4: 4.72999
• Sterimol/L: 8.79267

Surface and Volume Properties

• Accessible surface: 250.278
• Positive charged surface: 158.565
• Negative charged surface: 91.7132
• Volume: 94
• Hydrophobic surface: 137.982
• Hydrophilic surface: 112.296

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 1
• Basic groups: 1
• 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