ACROSORGANICS-ZINC01718572

MMsINC code: MMs00011604

• Type: Neutral
• Formula: C₅H₉NO₄
• SMILES: OC(=O)CN(CC(O)=O)C
• InChI: InChI=1/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)

Potential Energy
Epot(MMFF94)=48.1599 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 147.13 g/mol
• logS: 0.51989
• SlogP: -0.9126
• Reactive groups: 0

Topological Properties

• Globularity: 0.0972148
• Sterimol/B1: 2.04788
• Sterimol/B2: 2.56857
• Sterimol/B3: 3.26935
• Sterimol/B4: 4.57699
• Sterimol/L: 11.3831

Surface and Volume Properties

• Accessible surface: 313.681
• Positive charged surface: 221.911
• Negative charged surface: 91.7707
• Volume: 128
• Hydrophobic surface: 125.847
• Hydrophilic surface: 187.834

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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