PUBCHEM-ZINC05973077

MMsINC code: MMs03468580

• Type: Ionized
• Formula: C₉H₂₀NO+
• SMILES: O=C(C([NH3+])CCCCCC)C
• InChI: InChI=1/C9H19NO/c1-3-4-5-6-7-9(10)8(2)11/h9H,3-7,10H2,1-2H3/p+1/t9-/m0/s1

Potential Energy
Epot(MMFF94)=8.6081 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.265 g/mol
• logS: -2.18608
• SlogP: 1.1563
• Reactive groups: 0

Topological Properties

• Globularity: 0.0506276
• Sterimol/B1: 2.76757
• Sterimol/B2: 3.01952
• Sterimol/B3: 3.72027
• Sterimol/B4: 3.83883
• Sterimol/L: 13.9884

Surface and Volume Properties

• Accessible surface: 415.011
• Positive charged surface: 323.759
• Negative charged surface: 91.2512
• Volume: 188.625
• Hydrophobic surface: 296.385
• Hydrophilic surface: 118.626

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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