ACROSORGANICS-ZINC01590006

MMsINC code: MMs00009661

• Type: Tautomer
• Formula: C₅H₇NO₃
• SMILES: OC(=O)\C=C/C(=O)NC
• InChI: InChI=1/C5H7NO3/c1-6-4(7)2-3-5(8)9/h2-3H,1H3,(H,6,7)(H,8,9)/b3-2-

Potential Energy
Epot(MMFF94)=18.9802 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.115 g/mol
• logS: -0.26477
• SlogP: -0.6268
• Reactive groups: 0

Topological Properties

• Globularity: 0.034029
• Sterimol/B1: 2.40719
• Sterimol/B2: 2.52632
• Sterimol/B3: 2.52802
• Sterimol/B4: 4.30278
• Sterimol/L: 10.6244

Surface and Volume Properties

• Accessible surface: 301.749
• Positive charged surface: 204.043
• Negative charged surface: 97.7065
• Volume: 116.125
• Hydrophobic surface: 163.594
• Hydrophilic surface: 138.155

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