PUBCHEM-ZINC01529908

MMsINC code: MMs02813145

• Type: Neutral
• Formula: C₅H₇NO₃
• SMILES: OC1CC(N=C1)C(O)=O
• InChI: InChI=1/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/t3-,4-/m0/s1

Potential Energy
Epot(MMFF94)=32.3641 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.115 g/mol
• logS: 0.13823
• SlogP: -0.725
• Reactive groups: 0

Topological Properties

• Globularity: 0.142883
• Sterimol/B1: 2.37561
• Sterimol/B2: 2.85568
• Sterimol/B3: 3.08601
• Sterimol/B4: 4.30351
• Sterimol/L: 9.72524

Surface and Volume Properties

• Accessible surface: 291.706
• Positive charged surface: 198.478
• Negative charged surface: 93.2275
• Volume: 112
• Hydrophobic surface: 101.095
• Hydrophilic surface: 190.611

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1