PUBCHEM-ZINC05018225

MMsINC code: MMs03189835

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=14.8234 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: 0.274399
• Sterimol/B1: 2.85752
• Sterimol/B2: 3.01902
• Sterimol/B3: 3.07721
• Sterimol/B4: 4.63215
• Sterimol/L: 7.82849

Surface and Volume Properties

• Accessible surface: 278.263
• Positive charged surface: 241.951
• Negative charged surface: 36.312
• Volume: 111.875
• Hydrophobic surface: 176.552
• Hydrophilic surface: 101.711

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