NCID-ZINC01565159

MMsINC code: MMs02226759

• Type: Neutral
• Formula: C₆H₉NO₃
• SMILES: OC(=O)CCNC(=O)C=C
• InChI: InChI=1/C6H9NO3/c1-2-5(8)7-4-3-6(9)10/h2H,1,3-4H2,(H,7,8)(H,9,10)

Potential Energy
Epot(MMFF94)=-4.68588 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.142 g/mol
• logS: -0.1371
• SlogP: -0.2367
• Reactive groups: 0

Topological Properties

• Globularity: 0.0195189
• Sterimol/B1: 2.37455
• Sterimol/B2: 2.37583
• Sterimol/B3: 3.084
• Sterimol/B4: 3.20555
• Sterimol/L: 13.0219

Surface and Volume Properties

• Accessible surface: 337.256
• Positive charged surface: 199.287
• Negative charged surface: 137.969
• Volume: 136.125
• Hydrophobic surface: 147.806
• Hydrophilic surface: 189.45

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