PUBCHEM-ZINC06494175

MMsINC code: MMs03767061

• Type: Neutral
• Formula: C₄H₈NO₃-
• SMILES: OC(C([NH-])C(O)=O)C
• InChI: InChI=1/C4H8NO3/c1-2(6)3(5)4(7)8/h2-3,5-6H,1H3,(H,7,8)/q-1/t2-,3+/m1/s1

Potential Energy
Epot(MMFF94)=39.1065 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.112 g/mol
• logS: 0.5732
• SlogP: -0.8967
• Reactive groups: 0

Topological Properties

• Globularity: 0.226223
• Sterimol/B1: 2.52796
• Sterimol/B2: 3.16779
• Sterimol/B3: 3.41894
• Sterimol/B4: 3.79771
• Sterimol/L: 8.89683

Surface and Volume Properties

• Accessible surface: 277.249
• Positive charged surface: 166.078
• Negative charged surface: 111.171
• Volume: 107
• Hydrophobic surface: 87.8634
• Hydrophilic surface: 189.3856

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• Acid groups: 1
• 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