NCID-ZINC05125240

MMsINC code: MMs02444349

• Type: Ionized
• Formula: C₉H₂₀NO+
• SMILES: OC1CCC[NH+](C1)CCCC
• InChI: InChI=1/C9H19NO/c1-2-3-6-10-7-4-5-9(11)8-10/h9,11H,2-8H2,1H3/p+1/t9-/m0/s1

Potential Energy
Epot(MMFF94)=20.6649 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.265 g/mol
• logS: -0.85808
• SlogP: -0.1739
• Reactive groups: 0

Topological Properties

• Globularity: 0.0773189
• Sterimol/B1: 2.64869
• Sterimol/B2: 3.44356
• Sterimol/B3: 3.78719
• Sterimol/B4: 3.92635
• Sterimol/L: 13.0053

Surface and Volume Properties

• Accessible surface: 396.291
• Positive charged surface: 330.632
• Negative charged surface: 65.659
• Volume: 184
• Hydrophobic surface: 303.786
• Hydrophilic surface: 92.505

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1