PUBCHEM-ZINC01529583

MMsINC code: MMs02812937

• Type: Neutral
• Formula: C₄H₉NO₄
• SMILES: OC(=O)C(N)(CO)CO
• InChI: InChI=1/C4H9NO4/c5-4(1-6,2-7)3(8)9/h6-7H,1-2,5H2,(H,8,9)

Potential Energy
Epot(MMFF94)=38.8313 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 135.119 g/mol
• logS: 1.12734
• SlogP: -2.2469
• Reactive groups: 0

Topological Properties

• Globularity: 0.447394
• Sterimol/B1: 2.73823
• Sterimol/B2: 2.76983
• Sterimol/B3: 4.13577
• Sterimol/B4: 4.9254
• Sterimol/L: 9.02646

Surface and Volume Properties

• Accessible surface: 294.106
• Positive charged surface: 216.029
• Negative charged surface: 78.0774
• Volume: 116.25
• Hydrophobic surface: 72.6436
• Hydrophilic surface: 221.4624

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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