NCID-ZINC01681308

MMsINC code: MMs02315258

• Type: Neutral
• Formula: C₈H₉NO₂
• SMILES: OC(=O)c1ccc(N)cc1C
• InChI: InChI=1/C8H9NO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,9H2,1H3,(H,10,11)

Potential Energy
Epot(MMFF94)=42.5789 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 151.165 g/mol
• logS: -1.54908
• SlogP: 1.27542
• Reactive groups: 0

Topological Properties

• Globularity: 0.0164427
• Sterimol/B1: 2.10062
• Sterimol/B2: 2.32652
• Sterimol/B3: 2.50477
• Sterimol/B4: 6.10142
• Sterimol/L: 10.3666

Surface and Volume Properties

• Accessible surface: 328.423
• Positive charged surface: 207.789
• Negative charged surface: 120.635
• Volume: 145.5
• Hydrophobic surface: 182.312
• Hydrophilic surface: 146.111

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• 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