NCID-ZINC05064718

MMsINC code: MMs02436237

• Type: Neutral
• Formula: C₅H₁₃NO₂
• SMILES: OCC(N)CCCO
• InChI: InChI=1/C5H13NO2/c6-5(4-8)2-1-3-7/h5,7-8H,1-4,6H2/t5-/m1/s1

Potential Energy
Epot(MMFF94)=12.2311 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 119.164 g/mol
• logS: 0.71964
• SlogP: -0.9215
• Reactive groups: 0

Topological Properties

• Globularity: 0.0926596
• Sterimol/B1: 2.57455
• Sterimol/B2: 3.11293
• Sterimol/B3: 3.23267
• Sterimol/B4: 3.49402
• Sterimol/L: 11.5715

Surface and Volume Properties

• Accessible surface: 320.382
• Positive charged surface: 265.88
• Negative charged surface: 54.5026
• Volume: 127.125
• Hydrophobic surface: 166.899
• Hydrophilic surface: 153.483

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• 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