NCID-ZINC01649000

MMsINC code: MMs02289041

• Type: Neutral
• Formula: C₈H₁₉NO
• SMILES: OCCN(CCC)CCC
• InChI: InChI=1/C8H19NO/c1-3-5-9(6-4-2)7-8-10/h10H,3-8H2,1-2H3

Potential Energy
Epot(MMFF94)=30.2094 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.246 g/mol
• logS: -0.34385
• SlogP: 1.1007
• Reactive groups: 0

Topological Properties

• Globularity: 0.180081
• Sterimol/B1: 2.20765
• Sterimol/B2: 2.83265
• Sterimol/B3: 3.04777
• Sterimol/B4: 7.40487
• Sterimol/L: 10.6756

Surface and Volume Properties

• Accessible surface: 381.385
• Positive charged surface: 306.773
• Negative charged surface: 74.6125
• Volume: 170.625
• Hydrophobic surface: 282.915
• Hydrophilic surface: 98.47

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• 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