NCID-ZINC01648962

MMsINC code: MMs02288996

• Type: Ionized
• Formula: C₉H₂₂NO+
• SMILES: OCCC[NH+](C(C)C)C(C)C
• InChI: InChI=1/C9H21NO/c1-8(2)10(9(3)4)6-5-7-11/h8-9,11H,5-7H2,1-4H3/p+1

Potential Energy
Epot(MMFF94)=24.2747 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.281 g/mol
• logS: -0.77211
• SlogP: 0.0705
• Reactive groups: 0

Topological Properties

• Globularity: 0.298349
• Sterimol/B1: 2.30552
• Sterimol/B2: 2.67512
• Sterimol/B3: 4.90455
• Sterimol/B4: 6.06024
• Sterimol/L: 11.1895

Surface and Volume Properties

• Accessible surface: 389.48
• Positive charged surface: 299.104
• Negative charged surface: 90.3765
• Volume: 195.625
• Hydrophobic surface: 268.25
• Hydrophilic surface: 121.23

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