PUBCHEM-ZINC05157071

MMsINC code: MMs03213513

• Type: Ionized
• Formula: C₄H₆NO₃-
• SMILES: O1CC(N)C1C(=O)[O-]
• InChI: InChI=1/C4H7NO3/c5-2-1-8-3(2)4(6)7/h2-3H,1,5H2,(H,6,7)/p-1/t2-,3+/m0/s1

Potential Energy
Epot(MMFF94)=41.0264 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.096 g/mol
• logS: 0.17033
• SlogP: -2.5376
• Reactive groups: 0

Topological Properties

• Globularity: 0.235207
• Sterimol/B1: 2.54944
• Sterimol/B2: 2.76262
• Sterimol/B3: 3.53927
• Sterimol/B4: 4.0577
• Sterimol/L: 8.21929

Surface and Volume Properties

• Accessible surface: 261.371
• Positive charged surface: 79.0311
• Negative charged surface: 101.464
• Volume: 98.125
• Hydrophobic surface: 84.3181
• Hydrophilic surface: 177.0529

Pharmacophoric Properties

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