PUBCHEM-ZINC02048707

MMsINC code: MMs02865892

• Type: Ionized
• Formula: C₈H₂₀NO+
• SMILES: OC(CC[NH+](CC)CC)C
• InChI: InChI=1/C8H19NO/c1-4-9(5-2)7-6-8(3)10/h8,10H,4-7H2,1-3H3/p+1/t8-/m0/s1

Potential Energy
Epot(MMFF94)=11.2205 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: 0.123985
• Sterimol/B1: 2.22418
• Sterimol/B2: 2.51955
• Sterimol/B3: 3.75215
• Sterimol/B4: 6.70875
• Sterimol/L: 11.2103

Surface and Volume Properties

• Accessible surface: 388.385
• Positive charged surface: 307.882
• Negative charged surface: 80.5024
• Volume: 179.75
• Hydrophobic surface: 269.656
• Hydrophilic surface: 118.729

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