PUBCHEM-ZINC06494175

MMsINC code: MMs03767062

• Type: Ionized
• Formula: C₄H₉NO₃
• SMILES: OC(C([NH3+])C(=O)[O-])C
• InChI: InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1

Potential Energy
Epot(MMFF94)=5.67483 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 119.12 g/mol
• logS: 0.36153
• SlogP: -3.2724
• Reactive groups: 0

Topological Properties

• Globularity: 0.31264
• Sterimol/B1: 2.48445
• Sterimol/B2: 3.2842
• Sterimol/B3: 3.68027
• Sterimol/B4: 4.05601
• Sterimol/L: 8.84058

Surface and Volume Properties

• Accessible surface: 279.876
• Positive charged surface: 184.591
• Negative charged surface: 95.2856
• Volume: 106.75
• Hydrophobic surface: 83.3159
• Hydrophilic surface: 196.5601

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• Basic groups: 1
• 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