NCID-ZINC01664986

MMsINC code: MMs02301187

• Type: Neutral
• Formula: C₆H₁₁NO₃
• SMILES: OC(=O)C(NC(=O)C)(C)C
• InChI: InChI=1/C6H11NO3/c1-4(8)7-6(2,3)5(9)10/h1-3H3,(H,7,8)(H,9,10)

Potential Energy
Epot(MMFF94)=27.8158 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.158 g/mol
• logS: -0.42073
• SlogP: -0.0143
• Reactive groups: 0

Topological Properties

• Globularity: 0.259586
• Sterimol/B1: 3.46183
• Sterimol/B2: 3.65334
• Sterimol/B3: 3.69036
• Sterimol/B4: 3.90876
• Sterimol/L: 9.89697

Surface and Volume Properties

• Accessible surface: 322.672
• Positive charged surface: 203.851
• Negative charged surface: 118.822
• Volume: 137.375
• Hydrophobic surface: 169.102
• Hydrophilic surface: 153.57

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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