PUBCHEM-ZINC02562525

MMsINC code: MMs02901578

• Type: Ionized
• Formula: C₄H₈NO₃-
• SMILES: OCN(CC(=O)[O-])C
• InChI: InChI=1/C4H9NO3/c1-5(3-6)2-4(7)8/h6H,2-3H2,1H3,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=26.6373 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.112 g/mol
• logS: 0.75232
• SlogP: -2.3821
• Reactive groups: 0

Topological Properties

• Globularity: 0.151159
• Sterimol/B1: 2.04084
• Sterimol/B2: 2.90858
• Sterimol/B3: 3.08657
• Sterimol/B4: 4.74143
• Sterimol/L: 9.39393

Surface and Volume Properties

• Accessible surface: 283.939
• Positive charged surface: 190.361
• Negative charged surface: 93.5783
• Volume: 109
• Hydrophobic surface: 132.847
• Hydrophilic surface: 151.092

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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