PUBCHEM-ZINC06491410

MMsINC code: MMs03765033

• Type: Neutral
• Formula: C₄H₇NO₃
• SMILES: OC(=O)C(C(=O)N)C
• InChI: InChI=1/C4H7NO3/c1-2(3(5)6)4(7)8/h2H,1H3,(H2,5,6)(H,7,8)/t2-/m1/s1

Potential Energy
Epot(MMFF94)=5.29843 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.104 g/mol
• logS: 0.05137
• SlogP: -0.8076
• Reactive groups: 0

Topological Properties

• Globularity: 0.119144
• Sterimol/B1: 2.10509
• Sterimol/B2: 2.55974
• Sterimol/B3: 3.29375
• Sterimol/B4: 5.01956
• Sterimol/L: 9.0538

Surface and Volume Properties

• Accessible surface: 270.836
• Positive charged surface: 172.055
• Negative charged surface: 98.781
• Volume: 102
• Hydrophobic surface: 65.7761
• Hydrophilic surface: 205.0599

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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