NCID-ZINC01653005

MMsINC code: MMs02292107

• Type: Neutral
• Formula: C₇H₁₁NO₃
• SMILES: OC(=O)C(NC(=O)C)=C(C)C
• InChI: InChI=1/C7H11NO3/c1-4(2)6(7(10)11)8-5(3)9/h1-3H3,(H,8,9)(H,10,11)

Potential Energy
Epot(MMFF94)=37.9946 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.169 g/mol
• logS: -0.36199
• SlogP: 0.501
• Reactive groups: 0

Topological Properties

• Globularity: 0.0710145
• Sterimol/B1: 2.58425
• Sterimol/B2: 3.20327
• Sterimol/B3: 4.18564
• Sterimol/B4: 4.51416
• Sterimol/L: 10.5643

Surface and Volume Properties

• Accessible surface: 344.211
• Positive charged surface: 209.84
• Negative charged surface: 134.371
• Volume: 149.75
• Hydrophobic surface: 227.356
• Hydrophilic surface: 116.855

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