NCID-ZINC04742710

MMsINC code: MMs02399194

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

Potential Energy
Epot(MMFF94)=7.89145 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.115 g/mol
• logS: -0.03888
• SlogP: -0.2792
• Reactive groups: 0

Topological Properties

• Globularity: 0.0206776
• Sterimol/B1: 2.27598
• Sterimol/B2: 2.43461
• Sterimol/B3: 2.45432
• Sterimol/B4: 4.34779
• Sterimol/L: 10.5704

Surface and Volume Properties

• Accessible surface: 299.646
• Positive charged surface: 165.538
• Negative charged surface: 134.108
• Volume: 114.875
• Hydrophobic surface: 158.079
• Hydrophilic surface: 141.567

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