PUBCHEM-ZINC05599728

MMsINC code: MMs03319773

• Type: Ionized
• Formula: C₈H₁₂NO₂+
• SMILES: o1c(ccc1C=O)C[NH+](C)C
• InChI: InChI=1/C8H11NO2/c1-9(2)5-7-3-4-8(6-10)11-7/h3-4,6H,5H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=15.5436 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.189 g/mol
• logS: -1.14254
• SlogP: 0.003
• Reactive groups: 1

Topological Properties

• Globularity: 0.0865669
• Sterimol/B1: 2.21539
• Sterimol/B2: 2.60399
• Sterimol/B3: 3.69382
• Sterimol/B4: 5.61055
• Sterimol/L: 11.376

Surface and Volume Properties

• Accessible surface: 365.047
• Positive charged surface: 280.855
• Negative charged surface: 84.1927
• Volume: 160.375
• Hydrophobic surface: 230.391
• Hydrophilic surface: 134.656

Pharmacophoric Properties

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