PUBCHEM-ZINC05966797

MMsINC code: MMs03466578

• Type: Ionized
• Formula: C₇H₁₁N₂O₂+
• SMILES: o1nc(O)c2CC[NH+](Cc12)C
• InChI: InChI=1/C7H10N2O2/c1-9-3-2-5-6(4-9)11-8-7(5)10/h2-4H2,1H3,(H,8,10)/p+1

Potential Energy
Epot(MMFF94)=7.50946 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 155.177 g/mol
• logS: -0.16439
• SlogP: -0.78263
• Reactive groups: 0

Topological Properties

• Globularity: 0.0806595
• Sterimol/B1: 2.58614
• Sterimol/B2: 2.95352
• Sterimol/B3: 3.62153
• Sterimol/B4: 3.87054
• Sterimol/L: 10.7754

Surface and Volume Properties

• Accessible surface: 329.059
• Positive charged surface: 248.933
• Negative charged surface: 80.126
• Volume: 147.25
• Hydrophobic surface: 189.926
• Hydrophilic surface: 139.133

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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