NCID-ZINC04536502

MMsINC code: MMs02390355

• 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)=12.8445 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: 0.120752
• Sterimol/B1: 2.91073
• Sterimol/B2: 2.91279
• Sterimol/B3: 2.95533
• Sterimol/B4: 5.01043
• Sterimol/L: 10.4675

Surface and Volume Properties

• Accessible surface: 338.163
• Positive charged surface: 307.792
• Negative charged surface: 30.3712
• Volume: 147.625
• Hydrophobic surface: 261.473
• Hydrophilic surface: 76.69

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