PUBCHEM-ZINC05502281

MMsINC code: MMs03289394

• Type: Neutral
• Formula: C₄H₉NO₄
• SMILES: OC(C(N)C(O)=O)CO
• InChI: InChI=1/C4H9NO4/c5-3(4(8)9)2(7)1-6/h2-3,6-7H,1,5H2,(H,8,9)/t2-,3-/m1/s1

Potential Energy
Epot(MMFF94)=38.9956 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 135.119 g/mol
• logS: 1.12734
• SlogP: -2.2485
• Reactive groups: 0

Topological Properties

• Globularity: 0.141046
• Sterimol/B1: 2.768
• Sterimol/B2: 3.08879
• Sterimol/B3: 3.64488
• Sterimol/B4: 3.71171
• Sterimol/L: 9.73534

Surface and Volume Properties

• Accessible surface: 297.43
• Positive charged surface: 207.997
• Negative charged surface: 89.4334
• Volume: 117
• Hydrophobic surface: 66.5542
• Hydrophilic surface: 230.8758

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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