PUBCHEM-ZINC02047145

MMsINC code: MMs02865276

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=5.27766 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: 0.11916
• Sterimol/B1: 2.10537
• Sterimol/B2: 2.55975
• Sterimol/B3: 3.29383
• Sterimol/B4: 5.01998
• Sterimol/L: 9.05361

Surface and Volume Properties

• Accessible surface: 267.809
• Positive charged surface: 171.227
• Negative charged surface: 96.5824
• Volume: 102
• Hydrophobic surface: 65.6888
• Hydrophilic surface: 202.1202

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