NCID-ZINC05124744

MMsINC code: MMs02443887

• Type: Ionized
• Formula: C₈H₁₈NO+
• SMILES: OC1CCCCCCC1[NH3+]
• InChI: InChI=1/C8H17NO/c9-7-5-3-1-2-4-6-8(7)10/h7-8,10H,1-6,9H2/p+1/t7-,8+/m1/s1

Potential Energy
Epot(MMFF94)=24.7288 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.238 g/mol
• logS: -1.04133
• SlogP: 0.312
• Reactive groups: 0

Topological Properties

• Globularity: 0.2554
• Sterimol/B1: 2.74674
• Sterimol/B2: 3.28887
• Sterimol/B3: 3.44027
• Sterimol/B4: 5.03148
• Sterimol/L: 9.04939

Surface and Volume Properties

• Accessible surface: 333.264
• Positive charged surface: 289.54
• Negative charged surface: 43.7233
• Volume: 161.875
• Hydrophobic surface: 237.227
• Hydrophilic surface: 96.037

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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