PUBCHEM-ZINC06929723

MMsINC code: MMs03905079

• Type: Neutral
• Formula: C₅H₁₃NO₂
• SMILES: OC(C(O)C)(CN)C
• InChI: InChI=1/C5H13NO2/c1-4(7)5(2,8)3-6/h4,7-8H,3,6H2,1-2H3/t4-,5-/m0/s1

Potential Energy
Epot(MMFF94)=37.9431 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 119.164 g/mol
• logS: 0.46876
• SlogP: -0.9231
• Reactive groups: 0

Topological Properties

• Globularity: 0.342837
• Sterimol/B1: 2.19028
• Sterimol/B2: 3.29366
• Sterimol/B3: 3.3099
• Sterimol/B4: 4.75092
• Sterimol/L: 8.79704

Surface and Volume Properties

• Accessible surface: 299.907
• Positive charged surface: 225.255
• Negative charged surface: 74.6517
• Volume: 124.25
• Hydrophobic surface: 131.661
• Hydrophilic surface: 168.246

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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