NCID-ZINC01683501

MMsINC code: MMs02317116

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

Potential Energy
Epot(MMFF94)=33.3553 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.103 g/mol
• logS: 0.65084
• SlogP: -1.2564
• Reactive groups: 0

Topological Properties

• Globularity: 0.164691
• Sterimol/B1: 2.52639
• Sterimol/B2: 3.13566
• Sterimol/B3: 3.35756
• Sterimol/B4: 4.61148
• Sterimol/L: 9.07208

Surface and Volume Properties

• Accessible surface: 296.023
• Positive charged surface: 192.981
• Negative charged surface: 103.042
• Volume: 110.5
• Hydrophobic surface: 90.8545
• Hydrophilic surface: 205.1685

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