NCID-ZINC01634197

MMsINC code: MMs02278268

• Type: Ionized
• Formula: C₇H₁₈NO+
• SMILES: OC(C[NH+](CCC)C)C
• InChI: InChI=1/C7H17NO/c1-4-5-8(3)6-7(2)9/h7,9H,4-6H2,1-3H3/p+1/t7-/m0/s1

Potential Energy
Epot(MMFF94)=14.9901 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.227 g/mol
• logS: -0.11769
• SlogP: -0.7081
• Reactive groups: 0

Topological Properties

• Globularity: 0.134011
• Sterimol/B1: 2.55112
• Sterimol/B2: 3.22997
• Sterimol/B3: 3.35913
• Sterimol/B4: 4.82825
• Sterimol/L: 11.7561

Surface and Volume Properties

• Accessible surface: 361.688
• Positive charged surface: 304.164
• Negative charged surface: 57.5248
• Volume: 158.625
• Hydrophobic surface: 253.765
• Hydrophilic surface: 107.923

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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