NCID-ZINC04536499

MMsINC code: MMs02390353

• Type: Ionized
• Formula: C₇H₁₆NO+
• SMILES: O(C)C1CC([NH3+])CCC1
• InChI: InChI=1/C7H15NO/c1-9-7-4-2-3-6(8)5-7/h6-7H,2-5,8H2,1H3/p+1/t6-,7-/m1/s1

Potential Energy
Epot(MMFF94)=14.1959 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.211 g/mol
• logS: -0.35607
• SlogP: 0.1859
• Reactive groups: 0

Topological Properties

• Globularity: 0.208024
• Sterimol/B1: 2.78878
• Sterimol/B2: 3.17396
• Sterimol/B3: 3.59775
• Sterimol/B4: 4.57463
• Sterimol/L: 9.90121

Surface and Volume Properties

• Accessible surface: 329.9
• Positive charged surface: 298.899
• Negative charged surface: 31.0012
• Volume: 146
• Hydrophobic surface: 262.098
• Hydrophilic surface: 67.802

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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