NCID-ZINC04538568

MMsINC code: MMs02390826

• Type: Ionized
• Formula: C₅H₁₀NO+
• SMILES: O=C1CCCC1[NH3+]
• InChI: InChI=1/C5H9NO/c6-4-2-1-3-5(4)7/h4H,1-3,6H2/p+1/t4-/m0/s1

Potential Energy
Epot(MMFF94)=13.0603 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 100.141 g/mol
• logS: -0.02316
• SlogP: -0.6501
• Reactive groups: 0

Topological Properties

• Globularity: 0.204266
• Sterimol/B1: 2.82969
• Sterimol/B2: 2.92799
• Sterimol/B3: 2.9381
• Sterimol/B4: 4.72448
• Sterimol/L: 7.78664

Surface and Volume Properties

• Accessible surface: 274.623
• Positive charged surface: 212.924
• Negative charged surface: 61.6983
• Volume: 104.5
• Hydrophobic surface: 162.775
• Hydrophilic surface: 111.848

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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