FRINTON-ZINC00409891

MMsINC code: MMs01727825

• Type: Neutral
• Formula: C₅H₉NO₃
• SMILES: OC(=O)CCC(=O)NC
• InChI: InChI=1/C5H9NO3/c1-6-4(7)2-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)

Potential Energy
Epot(MMFF94)=-9.93703 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.131 g/mol
• logS: 0.47721
• SlogP: -0.4028
• Reactive groups: 0

Topological Properties

• Globularity: 0.0377935
• Sterimol/B1: 2.37511
• Sterimol/B2: 2.3753
• Sterimol/B3: 2.99763
• Sterimol/B4: 3.27258
• Sterimol/L: 11.7843

Surface and Volume Properties

• Accessible surface: 315.047
• Positive charged surface: 236.012
• Negative charged surface: 79.0343
• Volume: 123.75
• Hydrophobic surface: 160.513
• Hydrophilic surface: 154.534

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