NCID-ZINC05438886

MMsINC code: MMs02462604

• Type: Neutral
• Formula: C₆H₁₃NO₂
• SMILES: OC1CC(CC1N)CO
• InChI: InChI=1/C6H13NO2/c7-5-1-4(3-8)2-6(5)9/h4-6,8-9H,1-3,7H2/t4-,5+,6+/m0/s1

Potential Energy
Epot(MMFF94)=25.8597 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.175 g/mol
• logS: 0.49447
• SlogP: -0.9231
• Reactive groups: 0

Topological Properties

• Globularity: 0.135513
• Sterimol/B1: 2.31656
• Sterimol/B2: 2.90159
• Sterimol/B3: 2.91013
• Sterimol/B4: 5.38204
• Sterimol/L: 10.1598

Surface and Volume Properties

• Accessible surface: 322.222
• Positive charged surface: 266.684
• Negative charged surface: 55.5376
• Volume: 133.5
• Hydrophobic surface: 163.78
• Hydrophilic surface: 158.442

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1