PUBCHEM-ZINC02047184

MMsINC code: MMs02865298

• Type: Neutral
• Formula: C₃H₇NO₄
• SMILES: OC(=O)CN(O)CO
• InChI: InChI=1/C3H7NO4/c5-2-4(8)1-3(6)7/h5,8H,1-2H2,(H,6,7)

Potential Energy
Epot(MMFF94)=29.9389 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 121.092 g/mol
• logS: 1.34033
• SlogP: -1.288
• Reactive groups: 0

Topological Properties

• Globularity: 0.0959743
• Sterimol/B1: 2.5183
• Sterimol/B2: 2.57204
• Sterimol/B3: 3.06619
• Sterimol/B4: 4.16801
• Sterimol/L: 9.54344

Surface and Volume Properties

• Accessible surface: 281.77
• Positive charged surface: 192.439
• Negative charged surface: 89.3308
• Volume: 101.375
• Hydrophobic surface: 71.2096
• Hydrophilic surface: 210.5604

Pharmacophoric Properties

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