PUBCHEM-ZINC06412233

MMsINC code: MMs03715433

• Type: Neutral
• Formula: C₄H₉NO₃
• SMILES: O(N)C(CC)C(O)=O
• InChI: InChI=1/C4H9NO3/c1-2-3(8-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1

Potential Energy
Epot(MMFF94)=23.3495 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 119.12 g/mol
• logS: -0.34392
• SlogP: -0.2601
• Reactive groups: 0

Topological Properties

• Globularity: 0.255973
• Sterimol/B1: 2.54137
• Sterimol/B2: 2.67159
• Sterimol/B3: 3.47098
• Sterimol/B4: 4.83712
• Sterimol/L: 8.92456

Surface and Volume Properties

• Accessible surface: 291.276
• Positive charged surface: 190.136
• Negative charged surface: 101.139
• Volume: 110.625
• Hydrophobic surface: 109.401
• Hydrophilic surface: 181.875

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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