PUBCHEM-ZINC06224775

MMsINC code: MMs03619805

• Type: Ionized
• Formula: C₈H₂₀NO+
• SMILES: OC(CC)C[NH+](CC)CC
• InChI: InChI=1/C8H19NO/c1-4-8(10)7-9(5-2)6-3/h8,10H,4-7H2,1-3H3/p+1/t8-/m1/s1

Potential Energy
Epot(MMFF94)=15.2525 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.254 g/mol
• logS: -0.4449
• SlogP: -0.318
• Reactive groups: 0

Topological Properties

• Globularity: 0.167421
• Sterimol/B1: 2.82161
• Sterimol/B2: 3.79641
• Sterimol/B3: 4.15953
• Sterimol/B4: 4.74856
• Sterimol/L: 11.0718

Surface and Volume Properties

• Accessible surface: 379.625
• Positive charged surface: 307.64
• Negative charged surface: 71.9853
• Volume: 178.25
• Hydrophobic surface: 279.403
• Hydrophilic surface: 100.222

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