NCID-ZINC05600406

MMsINC code: MMs02478973

• Type: Neutral
• Formula: C₆H₁₃NO₂
• SMILES: OC1C(N)CCCC1O
• InChI: InChI=1/C6H13NO2/c7-4-2-1-3-5(8)6(4)9/h4-6,8-9H,1-3,7H2/t4-,5-,6+/m1/s1

Potential Energy
Epot(MMFF94)=31.3946 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.175 g/mol
• logS: 0.36903
• SlogP: -0.7806
• Reactive groups: 0

Topological Properties

• Globularity: 0.295092
• Sterimol/B1: 2.47452
• Sterimol/B2: 2.96287
• Sterimol/B3: 3.29343
• Sterimol/B4: 6.03171
• Sterimol/L: 8.66559

Surface and Volume Properties

• Accessible surface: 306.688
• Positive charged surface: 241.718
• Negative charged surface: 64.9698
• Volume: 132
• Hydrophobic surface: 163.603
• Hydrophilic surface: 143.085

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