IFLAB-ZINC00065187

MMsINC code: MMs01972528

• Type: Neutral
• Formula: C₈H₉NO₂
• SMILES: OC(=O)c1nc(cc(c1)C)C
• InChI: InChI=1/C8H9NO2/c1-5-3-6(2)9-7(4-5)8(10)11/h3-4H,1-2H3,(H,10,11)

Potential Energy
Epot(MMFF94)=38.3659 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 151.165 g/mol
• logS: -1.03637
• SlogP: 1.39664
• Reactive groups: 0

Topological Properties

• Globularity: 0.0358349
• Sterimol/B1: 2.40312
• Sterimol/B2: 2.51206
• Sterimol/B3: 2.5153
• Sterimol/B4: 6.65028
• Sterimol/L: 10.467

Surface and Volume Properties

• Accessible surface: 347.723
• Positive charged surface: 209.181
• Negative charged surface: 138.542
• Volume: 148.375
• Hydrophobic surface: 231.482
• Hydrophilic surface: 116.241

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