ACROSORGANICS-ZINC01596730

MMsINC code: MMs00009737

• Type: Neutral
• Formula: C₅H₇NO₃
• SMILES: OC(=O)C(NC(=O)C)=C
• InChI: InChI=1/C5H7NO3/c1-3(5(8)9)6-4(2)7/h1H2,2H3,(H,6,7)(H,8,9)

Potential Energy
Epot(MMFF94)=33.2339 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.115 g/mol
• logS: -0.32809
• SlogP: -0.2792
• Reactive groups: 1

Topological Properties

• Globularity: 0.0682912
• Sterimol/B1: 2.50328
• Sterimol/B2: 3.00516
• Sterimol/B3: 3.40242
• Sterimol/B4: 4.19298
• Sterimol/L: 9.51474

Surface and Volume Properties

• Accessible surface: 303.263
• Positive charged surface: 175.5
• Negative charged surface: 127.763
• Volume: 117
• Hydrophobic surface: 125.653
• Hydrophilic surface: 177.61

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