NCID-ZINC01648997

MMsINC code: MMs02289038

• Type: Ionized
• Formula: C₇H₁₈NO+
• SMILES: OCCCCC[NH+](C)C
• InChI: InChI=1/C7H17NO/c1-8(2)6-4-3-5-7-9/h9H,3-7H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=10.8086 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.227 g/mol
• logS: 0.13319
• SlogP: -0.7065
• Reactive groups: 0

Topological Properties

• Globularity: 0.0700085
• Sterimol/B1: 2.21159
• Sterimol/B2: 2.56179
• Sterimol/B3: 3.10294
• Sterimol/B4: 4.67229
• Sterimol/L: 12.7014

Surface and Volume Properties

• Accessible surface: 370.227
• Positive charged surface: 335.507
• Negative charged surface: 34.7199
• Volume: 160.25
• Hydrophobic surface: 262.051
• Hydrophilic surface: 108.176

Pharmacophoric Properties

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