APOLLO-ZINC02555912

MMsINC code: MMs00053244

• Type: Neutral
• Formula: C₄H₇NO₄
• SMILES: O(CC(=O)N)CC(O)=O
• InChI: InChI=1/C4H7NO4/c5-3(6)1-9-2-4(7)8/h1-2H2,(H2,5,6)(H,7,8)

Potential Energy
Epot(MMFF94)=27.2806 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.103 g/mol
• logS: -0.00758
• SlogP: -1.4271
• Reactive groups: 0

Topological Properties

• Globularity: 0.0291519
• Sterimol/B1: 2.21016
• Sterimol/B2: 2.37499
• Sterimol/B3: 2.37558
• Sterimol/B4: 3.90525
• Sterimol/L: 11.3862

Surface and Volume Properties

• Accessible surface: 306.031
• Positive charged surface: 204.202
• Negative charged surface: 101.829
• Volume: 110.875
• Hydrophobic surface: 81.1253
• Hydrophilic surface: 224.9057

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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