PUBCHEM-ZINC00333755

MMsINC code: MMs02657165

• Type: Neutral
• Formula: C₈H₉NO₂
• SMILES: OC(=O)c1ncc(cc1)CC
• InChI: InChI=1/C8H9NO2/c1-2-6-3-4-7(8(10)11)9-5-6/h3-5H,2H2,1H3,(H,10,11)

Potential Energy
Epot(MMFF94)=37.3376 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 151.165 g/mol
• logS: -0.92475
• SlogP: 1.34217
• Reactive groups: 0

Topological Properties

• Globularity: 0.0609295
• Sterimol/B1: 2.07462
• Sterimol/B2: 3.43611
• Sterimol/B3: 3.45783
• Sterimol/B4: 3.80535
• Sterimol/L: 11.8561

Surface and Volume Properties

• Accessible surface: 339.592
• Positive charged surface: 214.47
• Negative charged surface: 125.122
• Volume: 145.875
• Hydrophobic surface: 197.109
• Hydrophilic surface: 142.483

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