ACROSORGANICS-ZINC00155796

MMsINC code: MMs00005275

• Type: Neutral
• Formula: C₅H₇NO₃
• SMILES: OC(=O)C1(CC1)C(=O)N
• InChI: InChI=1/C5H7NO3/c6-3(7)5(1-2-5)4(8)9/h1-2H2,(H2,6,7)(H,8,9)

Potential Energy
Epot(MMFF94)=5.19638 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.115 g/mol
• logS: -0.04836
• SlogP: -0.6635
• Reactive groups: 0

Topological Properties

• Globularity: 0.220599
• Sterimol/B1: 2.00461
• Sterimol/B2: 3.54388
• Sterimol/B3: 3.79262
• Sterimol/B4: 4.17018
• Sterimol/L: 7.60429

Surface and Volume Properties

• Accessible surface: 288.279
• Positive charged surface: 170.694
• Negative charged surface: 117.304
• Volume: 114.375
• Hydrophobic surface: 70.0515
• Hydrophilic surface: 218.2275

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