PUBCHEM-ZINC05132498

MMsINC code: MMs03207452

• Type: Neutral
• Formula: C₆H₉NO₃
• SMILES: OC(=O)/C(/NC(=O)C)=C/C
• InChI: InChI=1/C6H9NO3/c1-3-5(6(9)10)7-4(2)8/h3H,1-2H3,(H,7,8)(H,9,10)/b5-3-

Potential Energy
Epot(MMFF94)=36.0064 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.142 g/mol
• logS: -0.34504
• SlogP: 0.1109
• Reactive groups: 0

Topological Properties

• Globularity: 0.08474
• Sterimol/B1: 2.07027
• Sterimol/B2: 2.52905
• Sterimol/B3: 2.98616
• Sterimol/B4: 6.45347
• Sterimol/L: 9.32146

Surface and Volume Properties

• Accessible surface: 329.523
• Positive charged surface: 198.55
• Negative charged surface: 130.973
• Volume: 134.875
• Hydrophobic surface: 181.317
• Hydrophilic surface: 148.206

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