NCID-ZINC04995174

MMsINC code: MMs02425996

• Type: Ionized
• Formula: C₈H₁₈NO+
• SMILES: OC(CC1[NH+](CCC1)C)C
• InChI: InChI=1/C8H17NO/c1-7(10)6-8-4-3-5-9(8)2/h7-8,10H,3-6H2,1-2H3/p+1/t7-,8+/m1/s1

Potential Energy
Epot(MMFF94)=14.0182 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.238 g/mol
• logS: -0.34286
• SlogP: -0.5656
• Reactive groups: 0

Topological Properties

• Globularity: 0.154884
• Sterimol/B1: 2.60489
• Sterimol/B2: 3.77839
• Sterimol/B3: 3.80122
• Sterimol/B4: 4.18361
• Sterimol/L: 10.9026

Surface and Volume Properties

• Accessible surface: 361.545
• Positive charged surface: 309.352
• Negative charged surface: 52.1934
• Volume: 167
• Hydrophobic surface: 261.238
• Hydrophilic surface: 100.307

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