OAKWOOD-ZINC04312754

MMsINC code: MMs02553015

• Type: Neutral
• Formula: C₆H₁₁NO₃
• SMILES: OC(=O)C(=O)NCC(C)C
• InChI: InChI=1/C6H11NO3/c1-4(2)3-7-5(8)6(9)10/h4H,3H2,1-2H3,(H,7,8)(H,9,10)

Potential Energy
Epot(MMFF94)=25.7138 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.158 g/mol
• logS: -0.4897
• SlogP: -0.1568
• Reactive groups: 0

Topological Properties

• Globularity: 0.068721
• Sterimol/B1: 2.6667
• Sterimol/B2: 2.72732
• Sterimol/B3: 3.16225
• Sterimol/B4: 4.17534
• Sterimol/L: 11.7958

Surface and Volume Properties

• Accessible surface: 342.828
• Positive charged surface: 220.159
• Negative charged surface: 122.669
• Volume: 138.5
• Hydrophobic surface: 144.095
• Hydrophilic surface: 198.733

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