PUBCHEM-ZINC05996652

MMsINC code: MMs03480678

• Type: Neutral
• Formula: C₅H₉NO₃
• SMILES: O(\C=C\C(N)C(O)=O)C
• InChI: InChI=1/C5H9NO3/c1-9-3-2-4(6)5(7)8/h2-4H,6H2,1H3,(H,7,8)/b3-2+/t4-/m0/s1

Potential Energy
Epot(MMFF94)=30.978 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.131 g/mol
• logS: 0.42883
• SlogP: -0.4416
• Reactive groups: 0

Topological Properties

• Globularity: 0.0904332
• Sterimol/B1: 2.91986
• Sterimol/B2: 3.02462
• Sterimol/B3: 3.80522
• Sterimol/B4: 3.80737
• Sterimol/L: 10.7325

Surface and Volume Properties

• Accessible surface: 325.776
• Positive charged surface: 229.605
• Negative charged surface: 96.1717
• Volume: 124.875
• Hydrophobic surface: 153.456
• Hydrophilic surface: 172.32

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1