CHEMSTAR-ZINC04312753

MMsINC code: MMs01111944

• Type: Ionized
• Formula: C₆H₁₀NO₃-
• SMILES: O=C(NC(C)(C)C)C(=O)[O-]
• InChI: InChI=1/C6H11NO3/c1-6(2,3)7-4(8)5(9)10/h1-3H3,(H,7,8)(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=48.528 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.15 g/mol
• logS: -1.00103
• SlogP: -1.349
• Reactive groups: 0

Topological Properties

• Globularity: 0.287551
• Sterimol/B1: 2.39339
• Sterimol/B2: 2.54992
• Sterimol/B3: 4.18592
• Sterimol/B4: 4.91186
• Sterimol/L: 10.1871

Surface and Volume Properties

• Accessible surface: 322.007
• Positive charged surface: 183.59
• Negative charged surface: 138.417
• Volume: 135.75
• Hydrophobic surface: 141.626
• Hydrophilic surface: 180.381

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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