PUBCHEM-ZINC05828738

MMsINC code: MMs03404162

• Type: Neutral
• Formula: C₇H₁₁NO₃
• SMILES: OCCC(=O)CN\C=C\C=O
• InChI: InChI=1/C7H11NO3/c9-4-1-3-8-6-7(11)2-5-10/h1,3-4,8,10H,2,5-6H2/b3-1+

Potential Energy
Epot(MMFF94)=26.7041 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.169 g/mol
• logS: 0.32667
• SlogP: -0.7599
• Reactive groups: 1

Topological Properties

• Globularity: 0.0197386
• Sterimol/B1: 2.24382
• Sterimol/B2: 2.37503
• Sterimol/B3: 2.37565
• Sterimol/B4: 3.70567
• Sterimol/L: 14.5439

Surface and Volume Properties

• Accessible surface: 371.109
• Positive charged surface: 249.547
• Negative charged surface: 121.562
• Volume: 155
• Hydrophobic surface: 200.412
• Hydrophilic surface: 170.697

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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