PUBCHEM-ZINC02562525

MMsINC code: MMs02901577

• Type: Neutral
• Formula: C₄H₉NO₃
• SMILES: OC(=O)CN(CO)C
• InChI: InChI=1/C4H9NO3/c1-5(3-6)2-4(7)8/h6H,2-3H2,1H3,(H,7,8)

Potential Energy
Epot(MMFF94)=19.3779 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 119.12 g/mol
• logS: 1.01277
• SlogP: -1.0474
• Reactive groups: 0

Topological Properties

• Globularity: 0.113029
• Sterimol/B1: 2.02382
• Sterimol/B2: 2.64521
• Sterimol/B3: 3.00455
• Sterimol/B4: 4.68394
• Sterimol/L: 10.1391

Surface and Volume Properties

• Accessible surface: 292.228
• Positive charged surface: 222.92
• Negative charged surface: 69.3084
• Volume: 110.875
• Hydrophobic surface: 130.732
• Hydrophilic surface: 161.496

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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