FDA-ZINC00895218

MMsINC code: MMs01725270

• Type: Neutral
• Formula: C₄H₇NO₄
• SMILES: OC(=O)C(N)CC(O)=O
• InChI: InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1

Potential Energy
Epot(MMFF94)=11.3619 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.103 g/mol
• logS: 0.8445
• SlogP: -1.127
• Reactive groups: 0

Topological Properties

• Globularity: 0.12799
• Sterimol/B1: 2.53369
• Sterimol/B2: 2.55163
• Sterimol/B3: 3.31066
• Sterimol/B4: 4.30769
• Sterimol/L: 9.82549

Surface and Volume Properties

• Accessible surface: 287.33
• Positive charged surface: 174.41
• Negative charged surface: 112.92
• Volume: 109.125
• Hydrophobic surface: 52.6769
• Hydrophilic surface: 234.6531

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1