PUBCHEM-ZINC05509432

MMsINC code: MMs03291333

• Type: Neutral
• Formula: C₆H₁₁NO₃
• SMILES: OC(=O)CNC(=O)CCC
• InChI: InChI=1/C6H11NO3/c1-2-3-5(8)7-4-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)

Potential Energy
Epot(MMFF94)=7.19444 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.158 g/mol
• logS: -0.4833
• SlogP: -0.0127
• Reactive groups: 0

Topological Properties

• Globularity: 0.0336316
• Sterimol/B1: 2.37473
• Sterimol/B2: 2.37591
• Sterimol/B3: 2.9801
• Sterimol/B4: 3.66606
• Sterimol/L: 13.0137

Surface and Volume Properties

• Accessible surface: 346.407
• Positive charged surface: 242.03
• Negative charged surface: 104.377
• Volume: 140.125
• Hydrophobic surface: 167.643
• Hydrophilic surface: 178.764

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