NCID-ZINC05018203

MMsINC code: MMs02428730

• Type: Ionized
• Formula: C₅H₁₂NO+
• SMILES: OC1CCCC1[NH3+]
• InChI: InChI=1/C5H11NO/c6-4-2-1-3-5(4)7/h4-5,7H,1-3,6H2/p+1/t4-,5+/m0/s1

Potential Energy
Epot(MMFF94)=15.0509 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 102.157 g/mol
• logS: 0.19088
• SlogP: -0.8583
• Reactive groups: 0

Topological Properties

• Globularity: 0.355501
• Sterimol/B1: 2.7988
• Sterimol/B2: 3.20176
• Sterimol/B3: 3.31032
• Sterimol/B4: 4.06525
• Sterimol/L: 7.4406

Surface and Volume Properties

• Accessible surface: 277.105
• Positive charged surface: 239.008
• Negative charged surface: 38.0972
• Volume: 110.5
• Hydrophobic surface: 173.314
• Hydrophilic surface: 103.791

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