PUBCHEM-ZINC06535656

MMsINC code: MMs03786682

• Type: Ionized
• Formula: C₈H₁₁N₂O+
• SMILES: OCc1ccc(cc1)C(=[NH2+])N
• InChI: InChI=1/C8H10N2O/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4,11H,5H2,(H3,9,10)/p+1

Potential Energy
Epot(MMFF94)=14.943 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 151.189 g/mol
• logS: -1.58439
• SlogP: -1.0903
• Reactive groups: 0

Topological Properties

• Globularity: 0.0559891
• Sterimol/B1: 2.2851
• Sterimol/B2: 2.42307
• Sterimol/B3: 2.96184
• Sterimol/B4: 4.81653
• Sterimol/L: 11.6328

Surface and Volume Properties

• Accessible surface: 354.342
• Positive charged surface: 252.98
• Negative charged surface: 101.362
• Volume: 154
• Hydrophobic surface: 169.548
• Hydrophilic surface: 184.794

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 2
• 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