OAKWOOD-ZINC04298838

MMsINC code: MMs02552403

• Type: Ionized
• Formula: C₈H₁₄NO₂+
• SMILES: o1cccc1C[NH2+]CCOC
• InChI: InChI=1/C8H13NO2/c1-10-6-4-9-7-8-3-2-5-11-8/h2-3,5,9H,4,6-7H2,1H3/p+1

Potential Energy
Epot(MMFF94)=7.91027 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.205 g/mol
• logS: -0.9952
• SlogP: 0.2558
• Reactive groups: 0

Topological Properties

• Globularity: 0.046938
• Sterimol/B1: 2.78308
• Sterimol/B2: 2.7889
• Sterimol/B3: 3.02484
• Sterimol/B4: 5.36537
• Sterimol/L: 12.5996

Surface and Volume Properties

• Accessible surface: 387.857
• Positive charged surface: 298.677
• Negative charged surface: 89.1804
• Volume: 165.875
• Hydrophobic surface: 346.208
• Hydrophilic surface: 41.649

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