NCID-ZINC01587835

MMsINC code: MMs02243530

• Type: Ionized
• Formula: C₅H₁₄NO+
• SMILES: OCCCC([NH3+])C
• InChI: InChI=1/C5H13NO/c1-5(6)3-2-4-7/h5,7H,2-4,6H2,1H3/p+1/t5-/m1/s1

Potential Energy
Epot(MMFF94)=4.39559 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.173 g/mol
• logS: 0.21428
• SlogP: -0.6107
• Reactive groups: 0

Topological Properties

• Globularity: 0.122476
• Sterimol/B1: 2.46367
• Sterimol/B2: 2.84063
• Sterimol/B3: 3.02476
• Sterimol/B4: 4.24184
• Sterimol/L: 10.3023

Surface and Volume Properties

• Accessible surface: 308.182
• Positive charged surface: 258.102
• Negative charged surface: 50.0801
• Volume: 122.125
• Hydrophobic surface: 176.871
• Hydrophilic surface: 131.311

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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