NCID-ZINC01460940

MMsINC code: MMs02218647

• Type: Neutral
• Formula: C₆H₁₅NO₃
• SMILES: OCC(N(C)C)(CO)CO
• InChI: InChI=1/C6H15NO3/c1-7(2)6(3-8,4-9)5-10/h8-10H,3-5H2,1-2H3

Potential Energy
Epot(MMFF94)=76.1064 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 149.19 g/mol
• logS: 1.11919
• SlogP: -1.7363
• Reactive groups: 0

Topological Properties

• Globularity: 0.500224
• Sterimol/B1: 2.21342
• Sterimol/B2: 2.82555
• Sterimol/B3: 4.61447
• Sterimol/B4: 4.79345
• Sterimol/L: 8.23621

Surface and Volume Properties

• Accessible surface: 328.76
• Positive charged surface: 298.878
• Negative charged surface: 29.8825
• Volume: 150
• Hydrophobic surface: 202.063
• Hydrophilic surface: 126.697

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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