PUBCHEM-ZINC05113603

MMsINC code: MMs03201812

• Type: Neutral
• Formula: C₄H₇NO₄
• SMILES: OC(=O)C(=O)NCCO
• InChI: InChI=1/C4H7NO4/c6-2-1-5-3(7)4(8)9/h6H,1-2H2,(H,5,7)(H,8,9)

Potential Energy
Epot(MMFF94)=29.4497 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.103 g/mol
• logS: 0.44359
• SlogP: -1.8205
• Reactive groups: 0

Topological Properties

• Globularity: 0.0498496
• Sterimol/B1: 2.57323
• Sterimol/B2: 2.61198
• Sterimol/B3: 2.69164
• Sterimol/B4: 4.10572
• Sterimol/L: 10.5295

Surface and Volume Properties

• Accessible surface: 303.179
• Positive charged surface: 203.281
• Negative charged surface: 99.898
• Volume: 111.875
• Hydrophobic surface: 93.0171
• Hydrophilic surface: 210.1619

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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