PUBCHEM-ZINC06200818

MMsINC code: MMs03608291

• Type: Neutral
• Formula: C₄H₇NO₄
• SMILES: OC(=O)C(NC(O)=O)C
• InChI: InChI=1/C4H7NO4/c1-2(3(6)7)5-4(8)9/h2,5H,1H3,(H,6,7)(H,8,9)/t2-/m0/s1

Potential Energy
Epot(MMFF94)=-16.1016 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.103 g/mol
• logS: 0.24935
• SlogP: -0.2729
• Reactive groups: 0

Topological Properties

• Globularity: 0.11524
• Sterimol/B1: 2.14608
• Sterimol/B2: 2.55543
• Sterimol/B3: 3.24689
• Sterimol/B4: 5.05738
• Sterimol/L: 10.1078

Surface and Volume Properties

• Accessible surface: 294.123
• Positive charged surface: 178.955
• Negative charged surface: 115.167
• Volume: 111
• Hydrophobic surface: 63.1666
• Hydrophilic surface: 230.9564

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• 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