CHEMSTAR-ZINC04312753

MMsINC code: MMs01111943

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

Potential Energy
Epot(MMFF94)=40.6113 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.158 g/mol
• logS: -0.74058
• SlogP: -0.0143
• Reactive groups: 0

Topological Properties

• Globularity: 0.212662
• Sterimol/B1: 2.35697
• Sterimol/B2: 2.37489
• Sterimol/B3: 4.1052
• Sterimol/B4: 4.87434
• Sterimol/L: 10.563

Surface and Volume Properties

• Accessible surface: 323.566
• Positive charged surface: 200.461
• Negative charged surface: 123.105
• Volume: 137.75
• Hydrophobic surface: 131.218
• Hydrophilic surface: 192.348

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